Compound 1 neutral E(PBE/def2-TZVP-in vacuo) = -845.0136302714 a.u. G_solv(COSMO-RS) = -16.261141 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 591.73 kJ.mol-1 35 c -0.48653 6.16411 -0.17481 c -1.43822 5.21153 0.22926 c -1.12502 3.84831 0.22473 c 0.15716 3.39965 -0.18922 c 1.10230 4.37022 -0.61013 c 0.78252 5.73312 -0.59617 c 0.47332 1.98138 -0.18629 o -0.58139 1.11861 -0.10342 c -0.15503 -0.17836 -0.08863 c 1.25150 -0.17674 -0.17299 c 1.65859 1.22055 -0.22227 c 3.04578 1.55254 -0.26183 c 3.97780 0.52922 -0.30032 c 3.57502 -0.84441 -0.30895 c 2.23936 -1.20392 -0.24235 c -1.18413 -1.20190 -0.01881 c -0.87867 -2.53878 0.34367 c -1.88334 -3.51220 0.39868 c -3.21628 -3.17972 0.10530 c -3.53512 -1.85504 -0.24046 c -2.53683 -0.87745 -0.30412 h 1.95082 -2.26380 -0.25647 h 4.34619 -1.62764 -0.36636 h 5.05088 0.77213 -0.32795 h 3.37450 2.60055 -0.24794 h 0.14973 -2.81083 0.61749 h -2.79003 0.15434 -0.58696 h -1.62278 -4.54226 0.68701 h -4.57665 -1.58149 -0.46988 h -4.00350 -3.94741 0.15109 h -1.86862 3.10844 0.55361 h 2.08508 4.05144 -0.98284 h -2.43725 5.53687 0.55821 h 1.53098 6.46771 -0.93096 h -0.73467 7.23622 -0.16658 ------------------------------------- Compound 1 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -845.050038406 a.u. G_solv(COSMO-RS) = -56.1546177 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 577.73 kJ.mol-1 35 c -0.51348 6.18796 -0.26752 c -1.51356 5.19823 -0.15712 c -1.18975 3.84113 -0.13337 c 0.17121 3.39170 -0.21897 c 1.17061 4.41254 -0.33246 c 0.83025 5.76714 -0.35503 c 0.47745 1.99279 -0.19117 o -0.60250 1.12534 -0.10145 c -0.15763 -0.18944 -0.08223 c 1.26212 -0.18065 -0.16298 c 1.66922 1.21824 -0.23109 c 3.05146 1.54016 -0.31382 c 4.00414 0.51109 -0.33385 c 3.60905 -0.84563 -0.27293 c 2.25423 -1.19835 -0.18761 c -1.16584 -1.20268 0.00972 c -0.86917 -2.60414 0.05450 c -1.88223 -3.56137 0.14563 c -3.24178 -3.18813 0.19730 c -3.55563 -1.81261 0.15474 c -2.55529 -0.84422 0.06375 h 1.97442 -2.25972 -0.14182 h 4.37486 -1.63832 -0.29202 h 5.07480 0.76514 -0.39800 h 3.38423 2.58601 -0.36003 h 0.17533 -2.93948 0.02002 h -2.82039 0.22186 0.03091 h -1.60577 -4.62885 0.17802 h -4.61024 -1.49092 0.19336 h -4.03513 -3.94846 0.26919 h -1.98356 3.08600 -0.04553 h 2.22892 4.13137 -0.40812 h -2.57347 5.49642 -0.08755 h 1.63445 6.51717 -0.44454 h -0.77387 7.25766 -0.28564 ------------------------------------- Compound 1 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -844.7792472897 a.u. G_solv(COSMO-RS) = -45.7957328 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 592.22 kJ.mol-1 35 c -0.49586 6.13280 -0.19279 c -1.47578 5.17963 0.14762 c -1.16308 3.82116 0.14372 c 0.15354 3.38667 -0.19524 c 1.13051 4.36205 -0.54844 c 0.80329 5.71790 -0.54521 c 0.46586 1.98419 -0.18199 o -0.58985 1.12174 -0.10538 c -0.16366 -0.17533 -0.09577 c 1.26360 -0.17339 -0.18347 c 1.66819 1.21087 -0.21717 c 3.04136 1.55042 -0.25148 c 3.98144 0.51914 -0.30008 c 3.58127 -0.84085 -0.31990 c 2.23340 -1.20069 -0.25967 c -1.17972 -1.18811 -0.01397 c -0.85610 -2.54103 0.29458 c -1.86133 -3.50535 0.36551 c -3.20366 -3.14877 0.13161 c -3.54022 -1.81338 -0.16486 c -2.54595 -0.83875 -0.23338 h 1.94856 -2.26027 -0.28531 h 4.34825 -1.62713 -0.38004 h 5.05308 0.76561 -0.32743 h 3.37618 2.59520 -0.22771 h 0.17898 -2.82713 0.52036 h -2.80603 0.20055 -0.47714 h -1.60348 -4.54473 0.61622 h -4.58930 -1.53757 -0.34687 h -3.99202 -3.91460 0.18687 h -1.92269 3.07783 0.42200 h 2.13470 4.05310 -0.86483 h -2.48969 5.50637 0.42124 h 1.56087 6.46272 -0.82967 h -0.74720 7.20412 -0.18965 ------------------------------------- ===================================== ------------------------------------- Compound 2 neutral E(PBE/def2-TZVP-in vacuo) = -1728.113209268 a.u. G_solv(COSMO-RS) = -33.34682507 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1251.06 kJ.mol-1 71 c -1.56582 0.96048 -1.23557 c -2.63337 0.50063 -0.43881 c -2.84817 -0.86475 -0.22369 c -1.99326 -1.83507 -0.80552 c -0.92516 -1.37180 -1.61761 c -0.71680 -0.00542 -1.81806 c -2.22262 -3.25060 -0.57699 o -3.44351 -3.59968 -0.07488 c -3.52988 -4.94970 0.11232 c -2.30884 -5.52567 -0.29095 c -1.45873 -4.42566 -0.72461 c -0.12360 -4.68981 -1.15241 c 0.32066 -6.00081 -1.18808 c -0.53343 -7.08668 -0.81422 c -1.82553 -6.86597 -0.36816 c -4.79088 -5.45679 0.62598 c -5.95482 -4.64352 0.59680 c -7.17416 -5.12263 1.08678 c -7.27062 -6.42160 1.61579 c -6.12481 -7.23348 1.65905 c -4.89885 -6.75965 1.17692 c -1.32514 2.43948 -1.46588 c 0.03928 2.92591 -1.01001 c 0.53455 2.59684 0.27116 c 1.77309 3.06495 0.71305 c 2.58239 3.88512 -0.11771 c 2.09548 4.19579 -1.41150 c 0.84835 3.72618 -1.84013 c 3.86924 4.36730 0.35183 o 4.39993 3.73887 1.44136 c 5.59762 4.29354 1.79368 c 5.87765 5.33787 0.89008 c 4.75355 5.39411 -0.03401 c 6.97339 6.23666 0.72417 c 6.91999 7.17751 -0.29038 c 5.78952 7.26822 -1.16316 c 4.72093 6.39517 -1.04959 c 6.27982 3.69950 2.93095 c 5.88764 2.42251 3.41308 c 6.53860 1.83925 4.50529 c 7.59694 2.50731 5.14591 c 7.98899 3.77542 4.68518 c 7.33882 4.36939 3.59653 h 3.85799 6.48572 -1.72376 h 5.77456 8.04739 -1.94044 h 7.76046 7.87434 -0.42987 h 7.85398 6.18001 1.37889 h 2.13079 2.80634 1.71984 h 2.71425 4.78075 -2.10562 h -0.06952 1.95618 0.93312 h 0.49867 3.97939 -2.85398 h 5.06900 1.89050 2.90820 h 7.63408 5.37828 3.27852 h 6.21959 0.84647 4.85852 h 8.80532 4.31632 5.18807 h 8.10939 2.04410 6.00251 h -8.06438 -4.47588 1.05019 h -5.88821 -3.63180 0.17207 h -8.23238 -6.79691 1.99690 h -6.18275 -8.24657 2.08591 h -4.00660 -7.39500 1.25862 h -2.46823 -7.71304 -0.09249 h -0.15019 -8.11621 -0.88135 h 0.55006 -3.87027 -1.43787 h -3.68028 -1.19663 0.41356 h -0.26850 -2.09255 -2.12353 h 1.34975 -6.21700 -1.51308 h -3.31009 1.23315 0.03013 h 0.12410 0.32602 -2.44796 h -1.44650 2.67337 -2.54571 h -2.11587 3.01836 -0.94027 ------------------------------------- Compound 2 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1728.169169839 a.u. G_solv(COSMO-RS) = -64.22387580 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1235.32 kJ.mol-1 71 c -1.57851 0.95224 -1.05217 c -2.63645 0.44155 -0.26957 c -2.85787 -0.93146 -0.13632 c -2.01636 -1.88037 -0.78459 c -0.94699 -1.36040 -1.57179 c -0.73695 0.01381 -1.69201 c -2.26554 -3.29517 -0.64855 o -3.44799 -3.65651 -0.04533 c -3.56263 -5.02881 0.01439 c -2.40632 -5.59340 -0.57585 c -1.56601 -4.47727 -0.99177 c -0.29958 -4.73377 -1.58944 c 0.10112 -6.05225 -1.79944 c -0.73521 -7.14099 -1.43023 c -1.97213 -6.92685 -0.82352 c -4.76931 -5.54617 0.60990 c -5.83028 -4.66292 0.97677 c -7.00896 -5.14567 1.55034 c -7.18848 -6.52265 1.78593 c -6.14981 -7.40684 1.43830 c -4.96416 -6.93555 0.86615 c -1.35291 2.44364 -1.21087 c 0.03231 2.91814 -0.81414 c 0.55904 2.64656 0.47011 c 1.82026 3.10031 0.85412 c 2.64118 3.85510 -0.03778 c 2.11954 4.10050 -1.33809 c 0.85021 3.64307 -1.70627 c 3.93862 4.32908 0.38027 o 4.40844 3.85706 1.58346 c 5.64250 4.40048 1.86946 c 6.00117 5.26285 0.80591 c 4.89881 5.22605 -0.14731 c 7.14379 6.06494 0.52434 c 7.17250 6.82817 -0.64229 c 6.07931 6.82334 -1.55097 c 4.95354 6.03472 -1.31744 c 6.25631 3.98155 3.10539 c 5.67111 2.93710 3.88332 c 6.25093 2.51600 5.08249 c 7.43378 3.11130 5.56221 c 8.01999 4.14808 4.81225 c 7.44763 4.58020 3.61154 h 4.11535 6.05307 -2.02725 h 6.12357 7.45089 -2.45503 h 8.05611 7.44756 -0.86301 h 8.00464 6.08052 1.20681 h 2.19552 2.88637 1.86482 h 2.72743 4.63467 -2.08024 h -0.04416 2.05860 1.18122 h 0.48068 3.85129 -2.72437 h 4.75280 2.45782 3.51612 h 7.91489 5.41077 3.06671 h 5.77325 1.70383 5.65394 h 8.93904 4.63622 5.17506 h 7.88820 2.77499 6.50672 h -7.80709 -4.43420 1.81762 h -5.70752 -3.58657 0.79129 h -8.11946 -6.89938 2.23653 h -6.26281 -8.48736 1.62368 h -4.16510 -7.65068 0.63176 h -2.60184 -7.78478 -0.55157 h -0.39752 -8.17153 -1.62278 h 0.36782 -3.90797 -1.87079 h -3.68921 -1.29575 0.48398 h -0.28879 -2.04700 -2.12065 h 1.08155 -6.25411 -2.25852 h -3.30719 1.14679 0.24980 h 0.10459 0.37921 -2.30312 h -1.53905 2.73899 -2.26757 h -2.11839 2.98249 -0.60893 ------------------------------------- Compound 2 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1727.902923067 a.u. G_solv(COSMO-RS) = -52.35590758 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1250.10 kJ.mol-1 71 c -1.59492 0.99201 -1.09813 c -2.64436 0.49564 -0.29517 c -2.84757 -0.87563 -0.13499 c -1.99311 -1.81609 -0.77390 c -0.93556 -1.31469 -1.58223 c -0.74259 0.05748 -1.73130 c -2.22187 -3.23136 -0.60780 o -3.41228 -3.59461 -0.04173 c -3.51037 -4.95036 0.06335 c -2.32498 -5.52128 -0.46835 c -1.48872 -4.41437 -0.88648 c -0.20128 -4.66759 -1.43136 c 0.20907 -5.98665 -1.58918 c -0.63452 -7.07472 -1.22505 c -1.88955 -6.85867 -0.66770 c -4.73194 -5.47306 0.63430 c -5.88204 -4.64168 0.73372 c -7.07004 -5.13882 1.27423 c -7.14096 -6.46768 1.73101 c -6.00733 -7.29604 1.65128 c -4.81338 -6.80868 1.11212 c -1.38087 2.47921 -1.28957 c 0.00383 2.93889 -0.88016 c 0.50141 2.65641 0.41422 c 1.75975 3.09706 0.81653 c 2.58706 3.84395 -0.07028 c 2.09797 4.10322 -1.37818 c 0.83304 3.65726 -1.76759 c 3.88268 4.31026 0.36224 o 4.36721 3.77762 1.52380 c 5.58705 4.30526 1.83206 c 5.93630 5.23261 0.81639 c 4.83184 5.24859 -0.12122 c 7.08278 6.03746 0.57958 c 7.09639 6.86642 -0.53611 c 5.98830 6.92196 -1.42874 c 4.86478 6.12559 -1.23811 c 6.21948 3.81872 3.03826 c 5.75336 2.62301 3.65161 c 6.35946 2.14009 4.81357 c 7.43689 2.83438 5.39391 c 7.89936 4.02472 4.80506 c 7.29993 4.51696 3.64201 h 4.02036 6.19229 -1.93675 h 6.02599 7.60717 -2.28866 h 7.97722 7.49482 -0.73431 h 7.95151 6.00265 1.25036 h 2.11585 2.88702 1.83453 h 2.72404 4.63242 -2.10813 h -0.12220 2.08417 1.11888 h 0.47895 3.86970 -2.78835 h 4.92056 2.07339 3.19136 h 7.64584 5.46991 3.22084 h 5.99317 1.20933 5.27192 h 8.72926 4.58076 5.26585 h 7.91233 2.45036 6.30882 h -7.95455 -4.48752 1.33649 h -5.83212 -3.60829 0.36318 h -8.07909 -6.85639 2.15469 h -6.05306 -8.32990 2.02449 h -3.92609 -7.45507 1.09658 h -2.53066 -7.71014 -0.40435 h -0.28343 -8.10434 -1.38833 h 0.46975 -3.84692 -1.71687 h -3.66959 -1.23772 0.49816 h -0.28298 -2.00682 -2.13002 h 1.20354 -6.19719 -2.00993 h -3.31882 1.20330 0.21208 h 0.08066 0.42075 -2.36628 h -1.55661 2.74469 -2.35372 h -2.14260 3.03832 -0.70533 ------------------------------------- ===================================== ------------------------------------- Compound 3 neutral E(PBE/def2-TZVP-in vacuo) = -1845.935574997 a.u. G_solv(COSMO-RS) = -33.42735853 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1447.04 kJ.mol-1 80 c -0.84527 7.80833 -0.47320 c -1.01315 8.58494 0.70483 c -1.32095 9.94837 0.59205 c -1.46619 10.57477 -0.66971 c -1.27921 9.78660 -1.82982 c -0.97815 8.41791 -1.74859 c -1.78723 11.98918 -0.75379 o -1.60795 12.72808 0.38021 c -1.95982 14.03242 0.17766 c -2.38757 14.16705 -1.15812 c -2.28863 12.84308 -1.75654 c -2.70241 12.64409 -3.10727 c -3.14808 13.73252 -3.83797 c -3.19292 15.04401 -3.26673 c -2.82595 15.26959 -1.95085 c -1.79732 14.93333 1.30608 c -1.01045 14.54714 2.42365 c -0.84505 15.40767 3.51412 c -1.45362 16.67506 3.52299 c -2.24224 17.06629 2.42799 c -2.41907 16.20839 1.33564 c -0.87007 7.94278 2.06410 c -0.78472 7.60241 -3.00505 c -0.52253 6.35202 -0.36758 c -1.56986 5.39329 -0.32024 c -1.25175 4.03225 -0.20620 c 0.09070 3.58590 -0.14106 c 1.11828 4.55631 -0.20741 c 0.83086 5.92608 -0.31261 c 0.38691 2.16903 -0.01724 o -0.63720 1.30430 -0.27691 c -0.24223 0.00819 -0.10527 c 1.11327 0.01223 0.27888 c 1.51658 1.40980 0.34920 c 2.84056 1.74326 0.76310 c 3.73127 0.72151 1.04606 c 3.35077 -0.65273 0.92321 c 2.06687 -1.01365 0.55101 c -1.23968 -1.01627 -0.36287 c -1.07308 -2.34798 0.09713 c -2.04307 -3.32254 -0.16605 c -3.20666 -2.99666 -0.88279 c -3.39156 -1.67709 -1.33108 c -2.42443 -0.69869 -1.07859 c -3.01106 5.83960 -0.38129 c 1.94905 6.93886 -0.37463 h 1.79657 -2.07417 0.45485 h 4.09601 -1.43504 1.13295 h 4.75440 0.96665 1.36930 h 3.14963 2.79183 0.87035 h -0.19133 -2.61453 0.69523 h -2.56814 0.32861 -1.44260 h -1.89346 -4.34828 0.20483 h -4.30045 -1.40811 -1.89114 h -3.96771 -3.76506 -1.08640 h -2.06258 3.29095 -0.15352 h 2.17060 4.24084 -0.20776 h -3.22259 6.40311 -1.31371 h -3.70517 4.97883 -0.33243 h -3.25713 6.53163 0.45046 h 1.88452 7.66453 0.46290 h 2.94246 6.45241 -0.33206 h 1.89996 7.54457 -1.30306 h -0.22738 15.08756 4.36743 h -0.52154 13.56259 2.41697 h -1.31833 17.35120 4.38056 h -2.73781 18.04932 2.42853 h -3.07360 16.51793 0.50976 h -2.86105 16.28497 -1.53327 h -3.53018 15.88698 -3.88873 h -2.68244 11.64344 -3.56023 h -1.46475 10.54574 1.50443 h -1.33440 10.25406 -2.82288 h -3.47288 13.59136 -4.88008 h 0.13402 7.48820 2.19491 h -1.02571 8.67593 2.87852 h -1.59628 7.11472 2.20081 h -1.51069 6.76459 -3.05995 h -0.90445 8.22149 -3.91489 h 0.22011 7.13258 -3.03553 ------------------------------------- Compound 3 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1845.990779846 a.u. G_solv(COSMO-RS) = -63.92483825 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1431.10 kJ.mol-1 80 c -0.83905 7.80827 -0.49258 c -0.93864 8.60956 0.68041 c -1.24396 9.97189 0.57083 c -1.45916 10.59713 -0.68856 c -1.33927 9.78234 -1.84655 c -1.04119 8.41497 -1.76378 c -1.77481 12.00399 -0.76322 o -1.62723 12.73263 0.39425 c -1.97199 14.05072 0.18406 c -2.35809 14.19498 -1.17010 c -2.24308 12.87442 -1.77630 c -2.61093 12.69046 -3.13943 c -3.03679 13.78882 -3.88483 c -3.10720 15.08551 -3.30619 c -2.77880 15.29713 -1.96768 c -1.84983 14.93456 1.31669 c -1.24520 14.47854 2.52765 c -1.11498 15.32196 3.63377 c -1.57728 16.65172 3.58906 c -2.18424 17.11521 2.40659 c -2.32320 16.27973 1.29377 c -0.75842 7.97822 2.04164 c -0.88613 7.59459 -3.02390 c -0.51707 6.35339 -0.38805 c -1.55528 5.37951 -0.40792 c -1.23876 4.02017 -0.29102 c 0.10274 3.56730 -0.15501 c 1.12406 4.55527 -0.15693 c 0.83348 5.92215 -0.26422 c 0.39152 2.15849 -0.02872 o -0.65194 1.29174 -0.25613 c -0.24301 -0.01399 -0.08857 c 1.12958 -0.00477 0.25751 c 1.53447 1.39454 0.30888 c 2.86809 1.72847 0.67945 c 3.77767 0.70681 0.94842 c 3.39489 -0.65928 0.85629 c 2.09103 -1.02181 0.52009 c -1.24112 -1.03163 -0.30390 c -1.00667 -2.40826 -0.01478 c -1.99399 -3.37288 -0.23793 c -3.25480 -3.01404 -0.75053 c -3.50771 -1.65729 -1.03112 c -2.52865 -0.68464 -0.81528 c -2.99803 5.81779 -0.50841 c 1.95343 6.93627 -0.29211 h 1.82158 -2.08452 0.45024 h 4.14031 -1.44446 1.05915 h 4.80953 0.96148 1.23734 h 3.17944 2.77789 0.76979 h -0.04468 -2.71950 0.41278 h -2.73721 0.36948 -1.04665 h -1.77762 -4.42691 0.00085 h -4.48894 -1.35272 -1.42998 h -4.02840 -3.77760 -0.92453 h -2.04958 3.27684 -0.27972 h 2.17829 4.24933 -0.11319 h -3.19129 6.39561 -1.43622 h -3.68654 4.95036 -0.49155 h -3.27006 6.49723 0.32640 h 1.86461 7.67176 0.53474 h 2.94505 6.44882 -0.21359 h 1.93165 7.53515 -1.22670 h -0.63924 14.93673 4.55025 h -0.87128 13.44602 2.57372 h -1.47000 17.31361 4.46198 h -2.56543 18.14784 2.35248 h -2.82862 16.66457 0.39829 h -2.83620 16.30924 -1.54475 h -3.43197 15.93660 -3.92529 h -2.57706 11.69383 -3.60033 h -1.34390 10.57639 1.48455 h -1.43721 10.23575 -2.84277 h -3.32391 13.65040 -4.93913 h 0.24112 7.50769 2.15051 h -0.87964 8.72263 2.85276 h -1.49183 7.16089 2.20580 h -1.60015 6.74507 -3.05451 h -1.04438 8.21005 -3.93126 h 0.12336 7.13625 -3.08408 ------------------------------------- Compound 3 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1845.725624396 a.u. G_solv(COSMO-RS) = -51.44686188 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1441.81 kJ.mol-1 80 c -0.84458 7.80710 -0.48194 c -0.95175 8.59296 0.70094 c -1.26337 9.95288 0.58877 c -1.46414 10.56680 -0.67540 c -1.33230 9.76850 -1.83989 c -1.03559 8.40152 -1.76099 c -1.78544 11.97251 -0.75394 o -1.61108 12.70549 0.38660 c -1.95505 14.01032 0.18631 c -2.37209 14.15504 -1.16232 c -2.27952 12.83977 -1.76286 c -2.67880 12.64839 -3.11283 c -3.10891 13.74993 -3.84403 c -3.14917 15.05187 -3.26851 c -2.79034 15.26596 -1.94271 c -1.80927 14.90296 1.31483 c -1.03092 14.50827 2.43830 c -0.87744 15.36587 3.53015 c -1.49503 16.63012 3.53320 c -2.27808 17.02750 2.43484 c -2.43884 16.17675 1.33732 c -0.77998 7.95652 2.05825 c -0.86769 7.58181 -3.01704 c -0.52189 6.35352 -0.37743 c -1.57168 5.39180 -0.39499 c -1.25267 4.03419 -0.27438 c 0.09139 3.59509 -0.14753 c 1.12103 4.57004 -0.15635 c 0.83412 5.93717 -0.25893 c 0.38318 2.18677 -0.01833 o -0.64616 1.32362 -0.27113 c -0.25165 0.02903 -0.10234 c 1.11727 0.02990 0.27080 c 1.52175 1.41931 0.34213 c 2.84515 1.75031 0.73923 c 3.73929 0.72005 1.00798 c 3.35519 -0.64586 0.88645 c 2.06071 -1.00109 0.52524 c -1.24761 -0.99212 -0.33981 c -1.07161 -2.32057 0.13258 c -2.04494 -3.29359 -0.11128 c -3.21252 -2.96760 -0.82384 c -3.40534 -1.65278 -1.28589 c -2.43914 -0.67282 -1.04792 c -3.01100 5.83409 -0.49077 c 1.94952 6.95256 -0.29185 h 1.78667 -2.05975 0.42650 h 4.09827 -1.43233 1.08497 h 4.76691 0.96237 1.31724 h 3.16370 2.79513 0.84790 h -0.18706 -2.58204 0.72799 h -2.58422 0.35047 -1.42164 h -1.89846 -4.31578 0.26830 h -4.31828 -1.39341 -1.84246 h -3.97552 -3.73718 -1.01426 h -2.06220 3.29081 -0.25262 h 2.17344 4.25957 -0.12208 h -3.19625 6.43441 -1.40482 h -3.70206 4.97029 -0.50054 h -3.28693 6.48712 0.36285 h 1.84207 7.70445 0.51668 h 2.94111 6.47383 -0.18468 h 1.94468 7.52458 -1.24255 h -0.26549 15.05031 4.38831 h -0.53627 13.52693 2.43147 h -1.37068 17.30336 4.39445 h -2.77837 18.00726 2.44010 h -3.08903 16.48593 0.50849 h -2.81942 16.27884 -1.52025 h -3.47373 15.90204 -3.88642 h -2.66507 11.65298 -3.57574 h -1.37896 10.55510 1.50127 h -1.41774 10.22828 -2.83347 h -3.42210 13.61644 -4.89019 h 0.20971 7.46588 2.15966 h -0.87971 8.69946 2.87183 h -1.53416 7.15995 2.22584 h -1.55626 6.71234 -3.03429 h -1.05373 8.18469 -3.92585 h 0.15640 7.16031 -3.08767 ------------------------------------- ===================================== ------------------------------------- Compound 4 neutral E(PBE/def2-TZVP-in vacuo) = -1688.848617346 a.u. G_solv(COSMO-RS) = -32.74290974 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1187.07 kJ.mol-1 68 c 10.00200 -3.17949 -0.19435 c 10.68981 -1.97512 0.03001 c 9.99820 -0.75890 0.07550 c 8.59305 -0.71675 -0.11475 c 7.90895 -1.94246 -0.33078 c 8.60714 -3.15376 -0.36808 c 7.85831 0.53612 -0.08120 c 8.19987 1.89875 -0.19760 c 6.95563 2.64566 -0.08514 c 5.93018 1.68966 0.07145 o 6.50463 0.44979 0.07267 c 9.42593 2.59456 -0.41672 c 9.40958 3.97835 -0.47028 c 8.19416 4.71473 -0.30346 c 6.98160 4.07123 -0.11830 c 4.49257 1.74089 0.24372 c 3.77758 0.60055 0.69845 c 2.39446 0.63901 0.86962 c 1.64293 1.81114 0.60168 c 2.35952 2.94286 0.13948 c 3.74275 2.91168 -0.04123 c 0.17722 1.84949 0.78853 c -0.62184 0.69192 0.61641 c -2.00627 0.72392 0.78831 c -2.67182 1.92273 1.15482 c -1.87584 3.08790 1.32120 c -0.49396 3.04778 1.14108 c -4.10727 1.97851 1.34358 o -4.66844 3.22292 1.40516 c -6.01744 3.14425 1.59797 c -6.37205 1.78152 1.66036 c -5.13606 1.02742 1.50962 c -7.61195 1.08948 1.79724 c -7.60547 -0.29501 1.82927 c -6.38458 -1.03510 1.73584 c -5.16572 -0.39705 1.57448 c -6.74234 4.40163 1.66337 c -6.13976 5.60086 1.19893 c -6.83062 6.81579 1.25424 c -8.13771 6.87155 1.76902 c -8.74196 5.69431 2.24096 c -8.05533 4.47513 2.19581 h -4.23971 -0.98421 1.51071 h -6.41948 -2.13374 1.78969 h -8.55585 -0.84068 1.93075 h -8.56040 1.64007 1.86178 h -2.58628 -0.18813 0.59438 h -2.36144 4.02867 1.61675 h -0.14949 -0.24946 0.29798 h 0.09030 3.96428 1.31352 h -5.12311 5.56163 0.78238 h -8.52947 3.57467 2.60908 h -6.34512 7.73227 0.88471 h -9.75837 5.72673 2.66242 h -8.67992 7.82841 1.80721 h 6.06070 4.65516 0.01341 h 8.22734 5.81449 -0.32723 h 10.34833 4.52654 -0.64198 h 10.36753 2.04630 -0.55611 h 4.33302 -0.31739 0.93800 h 4.24436 3.79845 -0.45161 h 1.88308 -0.25491 1.25762 h 1.81114 3.85911 -0.12611 h 10.54876 0.16592 0.29417 h 6.81998 -1.92683 -0.48056 h 11.77973 -1.98341 0.18432 h 8.05661 -4.09127 -0.54150 h 10.54918 -4.13373 -0.22832 ------------------------------------- Compound 4 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1688.911962266 a.u. G_solv(COSMO-RS) = -63.27201354 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1176.86 kJ.mol-1 68 c 10.01058 -3.20642 -0.16308 c 10.71508 -1.98835 -0.14350 c 10.03749 -0.76542 -0.11498 c 8.61281 -0.71127 -0.11262 c 7.91461 -1.95682 -0.12284 c 8.60298 -3.17218 -0.14737 c 7.88448 0.53276 -0.09232 c 8.22163 1.90080 -0.21378 c 6.97690 2.64867 -0.10032 c 5.94188 1.69010 0.06546 o 6.51726 0.44245 0.06870 c 9.44276 2.60500 -0.42503 c 9.42668 3.99606 -0.48436 c 8.21580 4.72698 -0.33201 c 7.00152 4.06918 -0.14348 c 4.51661 1.74885 0.23445 c 3.77149 0.57899 0.57759 c 2.39301 0.61697 0.74977 c 1.63682 1.81656 0.59604 c 2.38527 2.97709 0.24271 c 3.76457 2.94959 0.06479 c 0.18369 1.85251 0.78198 c -0.61813 0.67543 0.72226 c -1.99789 0.70302 0.89693 c -2.69494 1.92114 1.15521 c -1.89864 3.10653 1.20723 c -0.52104 3.06802 1.02804 c -4.11761 1.98208 1.34471 o -4.68222 3.23300 1.40888 c -6.04614 3.14635 1.59731 c -6.39427 1.77682 1.65297 c -5.15549 1.02523 1.50361 c -7.62551 1.07307 1.79545 c -7.61675 -0.31904 1.82139 c -6.40173 -1.05105 1.71505 c -5.18217 -0.39491 1.55728 c -6.76515 4.39373 1.67297 c -6.09999 5.62869 1.40537 c -6.78211 6.84631 1.46775 c -8.15058 6.89339 1.79681 c -8.81964 5.68660 2.07390 c -8.14677 4.46196 2.01883 h -4.25337 -0.97698 1.48796 h -6.42609 -2.15112 1.75503 h -8.56805 -0.86396 1.92863 h -8.57843 1.61410 1.87272 h -2.55886 -0.23532 0.79306 h -2.39376 4.06576 1.41592 h -0.14234 -0.28918 0.49017 h 0.04263 4.00936 1.11531 h -5.03419 5.60651 1.13790 h -8.69118 3.54261 2.27064 h -6.23691 7.77960 1.25267 h -9.88721 5.70000 2.34682 h -8.68541 7.85457 1.84003 h 6.07825 4.65048 -0.01715 h 8.23869 5.82729 -0.36559 h 10.36955 4.54119 -0.64934 h 10.39032 2.06422 -0.55271 h 4.31335 -0.36574 0.72925 h 4.27085 3.87080 -0.25345 h 1.87941 -0.30915 1.04943 h 1.85605 3.92487 0.06214 h 10.61803 0.16505 -0.06944 h 6.81558 -1.94509 -0.11930 h 11.81711 -1.99089 -0.14247 h 8.03062 -4.11394 -0.15691 h 10.54929 -4.16610 -0.18670 ------------------------------------- Compound 4 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1688.641487425 a.u. G_solv(COSMO-RS) = -52.07710062 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1187.93 kJ.mol-1 68 c 10.00068 -3.13743 0.10651 c 10.68090 -1.91775 0.26927 c 9.98146 -0.70816 0.22608 c 8.57720 -0.69712 0.01288 c 7.89920 -1.93821 -0.13549 c 8.60775 -3.14107 -0.09096 c 7.83499 0.54373 -0.04449 c 8.17731 1.90429 -0.26362 c 6.94097 2.65448 -0.19559 c 5.90814 1.70417 0.03928 o 6.48793 0.46450 0.12305 c 9.40237 2.56471 -0.54749 c 9.39195 3.94479 -0.71179 c 8.18418 4.68987 -0.59993 c 6.96619 4.06574 -0.35103 c 4.48425 1.75524 0.20749 c 3.75950 0.58471 0.58393 c 2.38207 0.61716 0.75060 c 1.63140 1.81272 0.56110 c 2.35999 2.97527 0.18110 c 3.73732 2.95145 0.00371 c 0.17699 1.84498 0.74450 c -0.61097 0.66186 0.66537 c -1.98940 0.68662 0.83510 c -2.67492 1.90557 1.10851 c -1.89108 3.09599 1.18681 c -0.51540 3.06168 1.00732 c -4.09636 1.96107 1.29629 o -4.64255 3.21091 1.43659 c -5.98787 3.13805 1.61935 c -6.36833 1.77062 1.58613 c -5.15140 1.01059 1.39177 c -7.62295 1.10978 1.66333 c -7.64934 -0.27789 1.59205 c -6.44972 -1.02967 1.44360 c -5.21043 -0.40705 1.33781 c -6.69604 4.38983 1.77944 c -6.08413 5.60876 1.37726 c -6.76170 6.82164 1.52199 c -8.05624 6.85058 2.07224 c -8.66706 5.65394 2.48664 c -7.99805 4.43450 2.34576 h -4.30476 -1.01529 1.21959 h -6.50737 -2.12755 1.40308 h -8.61205 -0.80708 1.64815 h -8.55837 1.67656 1.75959 h -2.54937 -0.25025 0.72680 h -2.38664 4.04999 1.41230 h -0.13196 -0.29746 0.42410 h 0.04891 3.99942 1.11101 h -5.07890 5.58636 0.93338 h -8.47066 3.51493 2.71570 h -6.28041 7.75661 1.19830 h -9.67112 5.67395 2.93562 h -8.58703 7.80790 2.18373 h 6.05226 4.66809 -0.27250 h 8.21578 5.78280 -0.72123 h 10.33102 4.47269 -0.93391 h 10.33938 2.00240 -0.65369 h 4.30780 -0.35011 0.76387 h 4.24033 3.86762 -0.32916 h 1.87289 -0.30154 1.07483 h 1.82378 3.91329 -0.02071 h 10.52038 0.23245 0.39965 h 6.81325 -1.94171 -0.30483 h 11.76704 -1.91138 0.44355 h 8.07215 -4.09387 -0.21680 h 10.55586 -4.08684 0.13949 ------------------------------------- ===================================== ------------------------------------- Compound 5 neutral E(PBE/def2-TZVP-in vacuo) = -1688.847204815 a.u. G_solv(COSMO-RS) = -32.53498945 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1188.06 kJ.mol-1 68 c -1.81861 1.07190 0.15066 c -0.31945 2.74172 -0.03308 o -1.64524 2.41970 0.01775 c -0.09203 -0.88193 0.26064 c 1.26996 -1.13085 0.28068 c -0.54538 0.46879 0.18234 h -0.80687 -1.71564 0.29072 c 2.22267 -0.06360 0.23295 h 1.63153 -2.16866 0.33767 c 0.42428 1.55030 0.07676 c 1.81971 1.25708 0.12867 h 3.29615 -0.30216 0.27727 h 2.56596 2.06288 0.10070 c -3.19000 0.59396 0.19919 c -3.50704 -0.70806 0.66420 c -4.25648 1.43622 -0.21264 c -4.83419 -1.15242 0.69604 h -2.71021 -1.36678 1.03494 c -5.58019 0.98641 -0.17129 h -4.02727 2.44816 -0.57631 c -5.87906 -0.31182 0.27736 h -5.05639 -2.16570 1.06478 h -6.39014 1.65592 -0.49965 h -6.92109 -0.66452 0.30549 c 0.00398 4.15333 -0.15687 c -0.98133 5.13255 0.12068 c 1.29314 4.58760 -0.55705 c -0.71082 6.51159 0.01668 h -1.97138 4.79779 0.46037 c 1.57410 5.95527 -0.65421 h 2.06463 3.85406 -0.82605 c 0.59074 6.91311 -0.37148 h 2.57401 6.28106 -0.97939 h 0.82030 7.98271 -0.48711 h -3.40974 6.30964 -0.45429 c -3.12672 7.26018 0.02289 c -4.11815 8.20442 0.28940 c -1.76388 7.51456 0.31098 c -3.79623 9.46152 0.86644 h -5.16463 7.98674 0.03273 c -1.44784 8.76391 0.89534 c -4.83511 10.43634 1.13620 c -2.43405 9.71247 1.17256 h -0.40625 8.98093 1.17646 o -6.12397 9.98549 1.09435 c -4.86475 11.81623 1.42573 h -2.14690 10.64694 1.67272 c -7.00604 10.99615 1.34663 c -3.86125 12.82143 1.55595 c -6.26773 12.17472 1.57487 c -8.41624 10.64625 1.35093 c -4.24543 14.11483 1.86838 h -2.80023 12.58337 1.39951 c -6.62397 13.51125 1.92395 c -8.81687 9.28749 1.45040 c -9.42677 11.63632 1.24634 c -5.62082 14.45470 2.06915 h -3.48021 14.89945 1.96902 h -7.67366 13.78908 2.09049 c -10.17189 8.94037 1.45848 h -8.04545 8.50858 1.53312 c -10.78074 11.28038 1.26146 h -9.14902 12.69127 1.11836 h -5.88238 15.48839 2.34181 h -10.45891 7.88077 1.54122 c -11.16355 9.93288 1.37004 h -11.54730 12.06587 1.17468 h -12.22885 9.65726 1.38040 ------------------------------------- Compound 5 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1688.904316129 a.u. G_solv(COSMO-RS) = -63.79334965 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1175.47 kJ.mol-1 68 c -1.81530 1.05898 0.19096 c -0.31524 2.73793 -0.03397 o -1.64703 2.42069 0.07398 c -0.07843 -0.89485 0.19484 c 1.29023 -1.15022 0.14525 c -0.53833 0.45323 0.15031 h -0.78813 -1.73123 0.25562 c 2.23562 -0.09010 0.05751 h 1.64791 -2.19139 0.17758 c 0.42874 1.53596 0.01553 c 1.82146 1.23841 -0.01002 h 3.31148 -0.32495 0.04081 h 2.56552 2.04453 -0.06558 c -3.17527 0.58765 0.30175 c -3.49095 -0.76975 0.59830 c -4.26755 1.48806 0.12287 c -4.81890 -1.19873 0.69279 h -2.68336 -1.49077 0.78191 c -5.59003 1.04859 0.22269 h -4.05254 2.54186 -0.10418 c -5.88413 -0.29918 0.50421 h -5.02626 -2.25539 0.92743 h -6.40895 1.77096 0.07560 h -6.92746 -0.64139 0.58075 c 0.01840 4.14104 -0.15040 c -0.96980 5.12772 0.10259 c 1.32586 4.58275 -0.51158 c -0.70370 6.51022 0.02212 h -1.96696 4.78860 0.41582 c 1.60099 5.95194 -0.59359 h 2.10760 3.85440 -0.76198 c 0.61431 6.91365 -0.33378 h 2.61078 6.28007 -0.88927 h 0.84938 7.98250 -0.44261 h -3.43409 6.24669 -0.29338 c -3.13729 7.22546 0.11434 c -4.12796 8.16875 0.37500 c -1.75930 7.50376 0.31656 c -3.80757 9.47153 0.86363 h -5.18151 7.91984 0.18387 c -1.44449 8.79539 0.81480 c -4.84328 10.43721 1.12258 c -2.42720 9.74560 1.08612 h -0.39467 9.04485 1.03332 o -6.14096 9.98875 1.04043 c -4.87461 11.81624 1.45150 h -2.12345 10.70991 1.51448 c -7.02702 11.01032 1.30838 c -3.87074 12.80778 1.63291 c -6.27936 12.18061 1.58282 c -8.42799 10.67274 1.26383 c -4.24612 14.10795 1.96901 h -2.80822 12.56349 1.49868 c -6.62534 13.51414 1.94409 c -8.83887 9.31673 1.08449 c -9.45737 11.65209 1.38573 c -5.61454 14.45489 2.13486 h -3.47110 14.87779 2.10918 h -7.67483 13.80626 2.08451 c -10.19136 8.96964 1.04141 h -8.06693 8.54045 0.98778 c -10.80792 11.29171 1.34387 h -9.19291 12.71201 1.49373 h -5.88086 15.48613 2.41591 h -10.47040 7.91232 0.90494 c -11.19458 9.94908 1.17386 h -11.57548 12.07700 1.43893 h -12.25918 9.67125 1.14165 ------------------------------------- Compound 5 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1688.633848746 a.u. G_solv(COSMO-RS) = -52.06476609 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1189.51 kJ.mol-1 68 c -1.80868 1.04022 0.16298 c -0.34637 2.73623 -0.04152 o -1.66633 2.39114 0.02977 c -0.04635 -0.88178 0.23634 c 1.32497 -1.10785 0.23752 c -0.51568 0.45814 0.17288 h -0.74494 -1.72827 0.26941 c 2.25295 -0.02791 0.18380 h 1.70430 -2.13921 0.28467 c 0.42733 1.55286 0.05926 c 1.82408 1.29110 0.09255 h 3.33091 -0.24575 0.21194 h 2.55826 2.10709 0.06219 c -3.16050 0.53079 0.23533 c -3.43225 -0.77484 0.72447 c -4.25097 1.34362 -0.17989 c -4.74492 -1.25231 0.77675 h -2.61529 -1.40385 1.10190 c -5.55881 0.85661 -0.12338 h -4.05148 2.35369 -0.56496 c -5.81291 -0.44342 0.35026 h -4.94018 -2.26305 1.16498 h -6.39177 1.49247 -0.45882 h -6.84412 -0.82492 0.39145 c -0.04995 4.14605 -0.17201 c -1.04054 5.11632 0.12124 c 1.23195 4.58537 -0.60253 c -0.77351 6.49445 0.01425 h -2.02160 4.77492 0.47901 c 1.50674 5.95153 -0.70972 h 1.99897 3.85482 -0.89039 c 0.52278 6.90001 -0.39945 h 2.49570 6.28343 -1.05845 h 0.74777 7.97012 -0.51738 h -3.48443 6.28882 -0.38590 c -3.18601 7.24582 0.06721 c -4.16523 8.19596 0.34196 c -1.81354 7.50427 0.31475 c -3.81949 9.46644 0.88490 h -5.21786 7.97821 0.11417 c -1.47403 8.76580 0.86571 c -4.84197 10.44585 1.15250 c -2.44624 9.72184 1.14906 h -0.42581 8.98636 1.11500 o -6.13749 10.01231 1.08022 c -4.85843 11.82965 1.47376 h -2.13918 10.66530 1.61749 c -7.00720 11.02899 1.34022 c -3.84699 12.81164 1.64664 c -6.25177 12.19985 1.61106 c -8.41668 10.70835 1.30479 c -4.22397 14.10598 1.98840 h -2.78524 12.57088 1.50568 c -6.60529 13.52254 1.98834 c -8.83940 9.35155 1.36544 c -9.40305 11.72556 1.19912 c -5.59146 14.45560 2.17383 h -3.45052 14.87640 2.12447 h -7.65348 13.80759 2.14776 c -10.19875 9.03211 1.33986 h -8.08490 8.55709 1.45192 c -10.76082 11.39460 1.17371 h -9.10339 12.77665 1.09568 h -5.84783 15.48403 2.46817 h -10.51195 7.97906 1.39746 c -11.16578 10.04994 1.24818 h -11.51298 12.19240 1.08300 h -12.23591 9.79488 1.22907 ------------------------------------- ===================================== ------------------------------------- Compound 6 neutral E(PBE/def2-TZVP-in vacuo) = -1688.845773463 a.u. G_solv(COSMO-RS) = -31.11476621 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1194.75 kJ.mol-1 68 c -8.17082 1.67921 -1.71667 c -9.04870 1.27126 -0.69829 c -8.86104 0.04665 -0.04462 c -7.78938 -0.80988 -0.40696 c -6.90308 -0.37994 -1.43030 c -7.09415 0.84825 -2.07205 c -7.58259 -2.08819 0.25265 o -6.33852 -2.63657 0.14198 c -6.26708 -3.83404 0.79513 c -7.53015 -4.09531 1.36321 c -8.38321 -2.97023 1.00402 c -9.75348 -2.96298 1.40039 c -10.23380 -4.01522 2.16162 c -9.38340 -5.09683 2.55688 c -8.05554 -5.15000 2.16756 c -4.96548 -4.48199 0.80301 c -3.83179 -3.75591 0.36635 c -2.53541 -4.30309 0.38255 c -2.37694 -5.63397 0.83479 c -3.49330 -6.37617 1.24849 c -4.77757 -5.81811 1.23724 c -1.37969 -3.47294 -0.05324 c -1.41990 -2.07703 0.11868 c -0.37198 -1.23043 -0.31579 c 0.76319 -1.82642 -0.92043 c 0.82501 -3.21728 -1.07367 c -0.23072 -4.04040 -0.65290 c -0.51198 0.20617 -0.14793 o -1.76566 0.64907 0.16406 c -1.79282 2.00488 0.30268 c -0.49059 2.49118 0.06469 c 0.33892 1.32618 -0.21615 c 0.08816 3.79446 0.02772 c 1.44164 3.91922 -0.23738 c 2.26453 2.77108 -0.46788 c 1.73375 1.49223 -0.46379 c -3.08410 2.59151 0.62388 c -4.27029 1.81990 0.49609 c -5.51912 2.36683 0.80870 c -5.62179 3.69758 1.24986 c -4.45698 4.47169 1.38594 c -3.20237 3.92823 1.08363 h 2.38219 0.62260 -0.63785 h 3.33994 2.91279 -0.65472 h 1.89876 4.91988 -0.27065 h -0.52694 4.68924 0.19386 h 1.58259 -1.20145 -1.30041 h -2.28078 -1.61936 0.62339 h 1.70614 -3.66807 -1.55568 h -0.17747 -5.12618 -0.82163 h -4.20432 0.78346 0.13560 h -2.30151 4.53803 1.23533 h -6.42297 1.74986 0.69424 h -4.52330 5.51056 1.74425 h -6.60646 4.12712 1.48900 h -3.98048 -2.73103 0.00109 h -1.37322 -6.08123 0.88733 h -3.35883 -7.41295 1.59335 h -5.63599 -6.42901 1.54626 h -7.41992 -5.98797 2.48369 h -10.42222 -2.14591 1.09640 h -9.79891 -5.90361 3.17954 h -9.53214 -0.23525 0.77846 h -6.06625 -1.03125 -1.72107 h -11.28964 -4.02452 2.47194 h -9.88398 1.92237 -0.39768 h -6.39218 1.16242 -2.85934 h -8.31671 2.64516 -2.22270 ------------------------------------- Compound 6 reduced(-1) E(PBE/def2-TZVP-in vacuo) = -1688.899582792 a.u. G_solv(COSMO-RS) = -63.87995163 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1179.03 kJ.mol-1 68 c -8.39270 1.64502 -1.49288 c -9.40874 1.02780 -0.73974 c -9.20818 -0.22599 -0.15268 c -7.97220 -0.91921 -0.30317 c -6.95043 -0.27517 -1.06500 c -7.16197 0.97796 -1.64485 c -7.73025 -2.21037 0.29204 o -6.43322 -2.66953 0.24232 c -6.33189 -3.90400 0.83970 c -7.61737 -4.27638 1.30258 c -8.51965 -3.18937 0.94022 c -9.90613 -3.29554 1.24750 c -10.37156 -4.42472 1.92104 c -9.48551 -5.46660 2.30894 c -8.12511 -5.40492 2.00648 c -5.01392 -4.49175 0.87797 c -3.88904 -3.73381 0.44672 c -2.57958 -4.24579 0.46270 c -2.38074 -5.57206 0.92549 c -3.47911 -6.33964 1.34669 c -4.77796 -5.82394 1.32552 c -1.43418 -3.41317 0.00038 c -1.47919 -2.00970 0.09588 c -0.40297 -1.18071 -0.32587 c 0.74751 -1.81828 -0.87385 c 0.80085 -3.21158 -0.97124 c -0.26744 -4.01401 -0.53853 c -0.49833 0.25475 -0.19259 o -1.73340 0.76643 0.13163 c -1.67387 2.13628 0.24909 c -0.34716 2.54517 -0.01770 c 0.41377 1.33203 -0.29121 c 0.30207 3.81186 -0.08592 c 1.66533 3.86457 -0.37100 c 2.41783 2.67728 -0.59007 c 1.80991 1.42315 -0.55696 c -2.90678 2.81428 0.57903 c -4.15330 2.12399 0.52192 c -5.35278 2.76998 0.83563 c -5.36018 4.12549 1.21649 c -4.13882 4.81970 1.28805 c -2.93244 4.18096 0.98052 h 2.41055 0.51823 -0.72123 h 3.49791 2.75142 -0.79291 h 2.17016 4.84213 -0.42620 h -0.26252 4.74173 0.06790 h 1.58476 -1.21659 -1.25087 h -2.35665 -1.52587 0.54622 h 1.69316 -3.68636 -1.41068 h -0.21539 -5.10642 -0.65398 h -4.16772 1.06872 0.21355 h -1.99036 4.73598 1.08296 h -6.29660 2.20729 0.76751 h -4.12304 5.87676 1.59954 h -6.30801 4.63147 1.45632 h -4.06561 -2.71607 0.07333 h -1.36463 -5.98874 0.98413 h -3.31584 -7.37032 1.70160 h -5.61721 -6.46078 1.63336 h -7.45692 -6.21748 2.32205 h -10.61016 -2.50704 0.94860 h -9.88048 -6.33756 2.85542 h -10.00875 -0.66406 0.45843 h -5.98502 -0.78472 -1.19445 h -11.44379 -4.51034 2.15856 h -10.37420 1.53973 -0.59614 h -6.34639 1.45058 -2.21430 h -8.55128 2.63623 -1.94420 ------------------------------------- Compound 6 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1688.627146986 a.u. G_solv(COSMO-RS) = -51.82288360 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1192.97 kJ.mol-1 68 c -7.89707 1.95988 -1.11263 c -8.87268 1.43267 -0.24656 c -8.75663 0.12651 0.23844 c -7.65158 -0.68401 -0.13816 c -6.66417 -0.13263 -1.00231 c -6.79374 1.17118 -1.48483 c -7.51251 -2.03840 0.34895 o -6.26007 -2.57551 0.30951 c -6.25495 -3.84978 0.80582 c -7.58544 -4.18216 1.17150 c -8.39435 -3.01529 0.87588 c -9.79850 -3.04513 1.08595 c -10.36756 -4.20088 1.60909 c -9.57228 -5.34062 1.92063 c -8.19885 -5.34882 1.70198 c -4.95862 -4.49001 0.87928 c -3.82527 -3.78874 0.39384 c -2.52519 -4.31225 0.49089 c -2.36001 -5.59782 1.05763 c -3.47457 -6.31795 1.51756 c -4.76258 -5.77773 1.44326 c -1.37574 -3.49392 0.01973 c -1.42313 -2.09753 0.16490 c -0.38470 -1.25600 -0.30769 c 0.74847 -1.85580 -0.91640 c 0.81597 -3.24777 -1.03999 c -0.23234 -4.06566 -0.58695 c -0.54200 0.17655 -0.17865 o -1.79308 0.60759 0.16026 c -1.84756 1.96980 0.20940 c -0.55244 2.47129 -0.08583 c 0.28692 1.31603 -0.33704 c 0.00727 3.77576 -0.11706 c 1.35883 3.91350 -0.41563 c 2.18138 2.77924 -0.66949 c 1.66698 1.48800 -0.62437 c -3.13241 2.54772 0.53131 c -4.15777 1.73402 1.09229 c -5.40311 2.27957 1.40783 c -5.66459 3.64013 1.16504 c -4.66592 4.45333 0.59803 c -3.41336 3.91917 0.28319 h 2.32685 0.62596 -0.78895 h 3.24887 2.92974 -0.88867 h 1.80811 4.91733 -0.44143 h -0.60008 4.66160 0.11064 h 1.55786 -1.23675 -1.32490 h -2.27913 -1.63795 0.67572 h 1.69098 -3.70571 -1.52464 h -0.17560 -5.15445 -0.73514 h -3.95880 0.67056 1.28463 h -2.65827 4.55975 -0.19123 h -6.18624 1.63713 1.83733 h -4.87016 5.51481 0.39302 h -6.64787 4.06551 1.41518 h -3.97646 -2.80920 -0.07807 h -1.35215 -6.02504 1.16781 h -3.33150 -7.31342 1.96326 h -5.60937 -6.35315 1.83694 h -7.61533 -6.25062 1.92746 h -10.42958 -2.18541 0.82391 h -10.05939 -6.23821 2.32953 h -9.50612 -0.25767 0.94386 h -5.80644 -0.75053 -1.30346 h -11.45391 -4.24332 1.77637 h -9.72993 2.05101 0.05923 h -6.02488 1.58231 -2.15563 h -7.99534 2.98652 -1.49554 ------------------------------------- ===================================== ------------------------------------- Compound 7 neutral E(PBE/def2-TZVP-in vacuo) = -1767.384387212 a.u. G_solv(COSMO-RS) = -34.12640816 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1316.83 kJ.mol-1 74 c 0.74518 -0.69523 -0.36028 c 0.13982 -1.24307 0.79132 c -0.85795 -2.21639 0.69881 c -1.29858 -2.68973 -0.56490 c -0.68228 -2.14981 -1.72228 c 0.31080 -1.17107 -1.61501 c -2.33299 -3.70542 -0.64979 o -2.62201 -4.38073 0.50102 c -3.61639 -5.29451 0.29900 c -4.00249 -5.22686 -1.05451 c -3.18196 -4.19012 -1.66509 c -3.37446 -3.85296 -3.03796 c -4.31394 -4.55466 -3.77471 c -5.08247 -5.60995 -3.18799 c -4.94085 -5.94706 -1.85242 c -4.00789 -6.09497 1.44677 c -3.17827 -6.14807 2.59848 c -3.54447 -6.91538 3.70914 c -4.74165 -7.65238 3.70461 c -5.57572 -7.60237 2.57507 c -5.22031 -6.83137 1.46181 c 1.77932 0.39916 -0.25399 c 1.15025 1.81777 -0.22792 c 2.18445 2.91205 -0.12105 c 2.61900 3.38697 1.13397 c 3.61215 4.36557 1.24183 c 4.22833 4.90632 0.08475 c 3.78757 4.43385 -1.17923 c 2.78975 3.46064 -1.27232 c 5.26283 5.92187 0.17025 o 5.55204 6.59769 -0.98021 c 6.54663 7.51114 -0.77773 c 6.93262 7.44278 0.57578 c 6.11185 6.40593 1.18583 c 7.87110 8.16241 1.37405 c 8.01264 7.82464 2.70945 c 7.24381 6.76929 3.29567 c 6.30419 6.06815 2.55857 c 6.93848 8.31189 -1.92519 c 6.10904 8.36553 -3.07701 c 6.47557 9.13311 -4.18736 c 7.67292 9.86983 -4.18244 c 8.50679 9.81931 -3.05277 c 8.15105 9.04804 -1.93982 h 5.72890 5.25738 3.02585 h 7.40335 6.51573 4.35469 h 8.73170 8.37465 3.33536 h 8.46464 8.98132 0.94521 h 3.88757 4.74048 2.23684 h 4.24693 4.84024 -2.09159 h 2.15243 2.99143 2.05085 h 2.46778 3.11324 -2.26765 h 5.16507 7.80219 -3.08162 h 8.83676 8.98988 -1.08401 h 5.81500 9.16255 -5.06765 h 9.45464 10.37914 -3.04182 h 7.95693 10.47575 -5.05605 h -2.88376 -6.94438 4.58933 h -2.23444 -5.58449 2.60280 h -5.02537 -8.25812 4.57844 h -6.52346 -8.16237 2.56442 h -5.90618 -6.77363 0.60611 h -5.53424 -6.76590 -1.42325 h -5.80136 -6.16049 -3.81363 h -2.79934 -3.04227 -3.50558 h -1.31728 -2.62230 1.61140 h -0.95747 -2.52556 -2.71705 h -4.47358 -4.30161 -4.83384 h 0.46179 -0.89511 1.78645 h 0.77753 -0.77617 -2.53210 h 2.38612 0.26401 0.66598 h 2.48703 0.34019 -1.10790 h 0.44227 1.87660 0.62577 h 0.54378 1.95313 -1.14807 ------------------------------------- Compound 7 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1767.442450884 a.u. G_solv(COSMO-RS) = -63.10955682 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1301.60 kJ.mol-1 74 c 0.75088 -0.69641 -0.42827 c 0.24057 -1.34050 0.72250 c -0.75887 -2.31111 0.64104 c -1.31741 -2.69446 -0.61422 c -0.79771 -2.04872 -1.77275 c 0.20129 -1.07741 -1.67308 c -2.34771 -3.70253 -0.68089 o -2.63124 -4.36899 0.48864 c -3.63088 -5.29606 0.28966 c -4.01903 -5.23942 -1.07045 c -3.20091 -4.20596 -1.69293 c -3.39135 -3.89231 -3.06850 c -4.33745 -4.60199 -3.80668 c -5.11037 -5.63454 -3.20860 c -4.96336 -5.95562 -1.85995 c -4.02131 -6.07582 1.43822 c -3.29574 -5.97034 2.66374 c -3.65751 -6.71969 3.78584 c -4.75225 -7.60465 3.74319 c -5.48356 -7.71536 2.54575 c -5.13267 -6.96876 1.41668 c 1.77953 0.39997 -0.32538 c 1.15183 1.81552 -0.15037 c 2.18046 2.91200 -0.04834 c 2.73080 3.29331 1.19604 c 3.72970 4.26481 1.29489 c 4.24854 4.91042 0.13589 c 3.68930 4.52670 -1.11893 c 2.68997 3.55591 -1.19957 c 5.27862 5.91877 0.20171 o 5.56120 6.58509 -0.96812 c 6.56078 7.51240 -0.76998 c 6.94981 7.45613 0.58989 c 6.13235 6.42260 1.21310 c 7.89399 8.17320 1.37879 c 8.04137 7.85299 2.72760 c 7.26912 6.82035 3.32640 c 6.32330 6.10973 2.58878 c 6.95030 8.29200 -1.91895 c 6.22392 8.18617 -3.14395 c 6.58474 8.93543 -4.26641 c 7.67932 9.82062 -4.22466 c 8.41145 9.93166 -3.02775 c 8.06151 9.18516 -1.89833 h 5.74497 5.30976 3.07034 h 7.41984 6.57935 4.39037 h 8.77051 8.40744 3.33917 h 8.49779 8.97966 0.94113 h 4.09392 4.55157 2.29020 h 4.06160 5.00916 -2.03378 h 2.34993 2.82099 2.11722 h 2.28306 3.28507 -2.18854 h 5.36232 7.50530 -3.18957 h 8.66961 9.27755 -0.98928 h 5.99917 8.83025 -5.19410 h 9.27849 10.60979 -2.97426 h 7.95907 10.41076 -5.11073 h -3.07257 -6.61477 4.71395 h -2.43402 -5.28968 2.71006 h -5.03275 -8.19485 4.62898 h -6.35071 -8.39330 2.49155 h -5.74013 -7.06093 0.50718 h -5.56755 -6.76213 -1.42289 h -5.83976 -6.18820 -3.82059 h -2.81237 -3.09251 -3.54957 h -1.13181 -2.79371 1.55556 h -1.16134 -2.33523 -2.76836 h -4.48787 -4.36029 -4.87054 h 0.64692 -1.06996 1.71178 h 0.58285 -0.60500 -2.59393 h 2.45815 0.21299 0.53389 h 2.42022 0.41454 -1.23297 h 0.51167 1.80113 0.75760 h 0.47271 2.00223 -1.00929 ------------------------------------- Compound 7 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1767.175738783 a.u. G_solv(COSMO-RS) = -52.01385766 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1318.18 kJ.mol-1 74 c 0.74005 -0.68476 -0.39130 c 0.17681 -1.26839 0.76686 c -0.81767 -2.24115 0.67947 c -1.30386 -2.67125 -0.58714 c -0.73572 -2.08810 -1.75218 c 0.25865 -1.11499 -1.64828 c -2.33113 -3.68230 -0.66387 o -2.61371 -4.35292 0.49313 c -3.60005 -5.27386 0.29714 c -3.98952 -5.21934 -1.06634 c -3.18435 -4.18378 -1.68175 c -3.37507 -3.86073 -3.05207 c -4.31057 -4.58282 -3.78483 c -5.06539 -5.63463 -3.19132 c -4.91756 -5.95860 -1.84758 c -3.99084 -6.06330 1.44412 c -3.15741 -6.10326 2.59648 c -3.52141 -6.86725 3.70753 c -4.71994 -7.60406 3.70121 c -5.55908 -7.56353 2.57349 c -5.20469 -6.80157 1.45655 c 1.78025 0.39832 -0.28714 c 1.14623 1.82147 -0.19803 c 2.18645 2.90440 -0.09257 c 2.66336 3.33729 1.16520 c 3.65775 4.31022 1.27060 c 4.23071 4.89026 0.10637 c 3.74906 4.45744 -1.16107 c 2.75429 3.48512 -1.24995 c 5.25842 5.90074 0.18464 o 5.54656 6.56777 -0.97306 c 6.53273 7.48856 -0.77546 c 6.91610 7.43783 0.58990 c 6.10757 6.40458 1.20477 c 7.84087 8.17906 1.37315 c 7.98229 7.85923 2.71856 c 7.22419 6.80964 3.31182 c 6.29178 6.08571 2.57696 c 6.92924 8.27416 -1.92312 c 6.10111 8.31091 -3.07939 c 6.47074 9.07090 -4.19134 c 7.66977 9.80689 -4.18198 c 8.50366 9.76961 -3.05026 c 8.14361 9.01164 -1.93240 h 5.72359 5.27850 3.05725 h 7.37760 6.57244 4.37505 h 8.69346 8.42502 3.33839 h 8.42587 8.99959 0.93737 h 3.96610 4.65109 2.26732 h 4.17559 4.89278 -2.07544 h 2.22678 2.91343 2.08342 h 2.39963 3.16725 -2.24335 h 5.15698 7.74841 -3.08287 h 8.82670 8.95975 -1.07469 h 5.81625 9.09685 -5.07535 h 9.45082 10.32923 -3.04495 h 7.95726 10.40556 -5.05921 h -2.86283 -6.89574 4.58843 h -2.21371 -5.54004 2.59757 h -5.00296 -8.20592 4.57772 h -6.50590 -8.12375 2.57066 h -5.89181 -6.74717 0.60222 h -5.50014 -6.78075 -1.41163 h -5.77917 -6.19884 -3.80960 h -2.80949 -3.05175 -3.53247 h -1.24039 -2.67898 1.59442 h -1.04777 -2.42675 -2.74851 h -4.46905 -4.34238 -4.84659 h 0.53489 -0.95244 1.75964 h 0.69167 -0.68891 -2.56716 h 2.41291 0.23666 0.60973 h 2.45621 0.36617 -1.16657 h 0.46959 1.85337 0.68088 h 0.51425 1.98346 -1.09534 ------------------------------------- ===================================== ------------------------------------- Compound 7 (stacked) neutral E(PBE/def2-TZVP-in vacuo) = -1767.370040492 a.u. G_solv(COSMO-RS) = -29.17872594 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1334.55 kJ.mol-1 74 c 6.88371 8.58659 -0.35887 c 7.50588 10.71253 -0.75660 o 6.46577 9.82284 -0.75752 c 9.20914 7.72989 0.45603 c 10.51667 8.14417 0.64472 c 8.26194 8.65868 -0.06996 h 8.90630 6.71417 0.74330 c 10.92969 9.47394 0.31501 h 11.24983 7.44450 1.07329 c 8.66801 10.02832 -0.34698 c 10.03151 10.40931 -0.16936 h 11.98028 9.76172 0.46984 h 10.36894 11.42769 -0.40176 c 5.88290 7.54289 -0.24131 c 6.26514 6.18191 -0.14106 c 4.49740 7.84497 -0.18017 c 5.31821 5.19387 0.12958 h 7.31723 5.89707 -0.27115 c 3.55832 6.84268 0.08716 h 4.17247 8.88946 -0.29313 c 3.95366 5.50483 0.30309 h 5.65113 4.15135 0.25015 h 2.49476 7.11521 0.18517 c 7.19472 12.07741 -1.14112 c 5.95803 12.38267 -1.76993 c 8.09444 13.14533 -0.88480 c 5.64412 13.69653 -2.13256 h 5.24954 11.56799 -1.97715 c 7.77326 14.45649 -1.25596 h 9.03867 12.95210 -0.35924 c 6.54930 14.74298 -1.88337 h 4.68073 13.90718 -2.62228 h 8.48664 15.26754 -1.04234 h 6.30031 15.77515 -2.17272 h 3.45803 7.21821 3.12425 c 4.31915 6.54955 3.27692 c 5.56065 7.10341 3.58256 c 4.15252 5.16041 3.09323 c 6.70910 6.28202 3.72547 h 5.66491 8.19258 3.67843 c 5.27281 4.33605 3.32702 c 8.01228 6.90306 3.88511 c 6.52660 4.87840 3.63669 h 5.17634 3.24426 3.21039 o 8.05373 8.25117 3.67539 c 9.32481 6.47076 4.16432 h 7.38498 4.20264 3.74990 c 9.32234 8.73599 3.78583 c 9.90202 5.20333 4.47209 c 10.17294 7.65430 4.09304 c 9.49296 10.14955 3.49864 c 11.27194 5.11734 4.65780 h 9.27457 4.30687 4.57050 c 11.58141 7.52292 4.27411 c 8.42244 10.89131 2.93256 c 10.71522 10.82512 3.74537 c 12.11053 6.27151 4.54524 h 11.72872 4.14465 4.89533 h 12.24470 8.39391 4.18862 c 8.57678 12.24357 2.61336 h 7.47257 10.38180 2.71957 c 10.86558 12.17679 3.41383 h 11.55205 10.29383 4.21802 h 13.19679 6.15900 4.68211 h 7.73643 12.79206 2.16117 c 9.80142 12.89462 2.84209 h 11.82507 12.67870 3.61314 c 2.88205 4.64105 2.46053 h 2.57884 3.66611 2.89625 h 2.05950 5.35534 2.66939 c 3.02476 4.47364 0.90095 h 3.42492 3.46146 0.68498 h 2.01407 4.52242 0.44393 h 9.92252 13.95741 2.58223 ------------------------------------- Compound 7 stacked reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1767.415370880 a.u. G_solv(COSMO-RS) = -61.55731876 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1322.54 kJ.mol-1 74 c 7.04884 8.61278 -0.16818 c 7.62347 10.75147 -0.62328 o 6.58411 9.84923 -0.55242 c 9.44828 7.79307 0.47425 c 10.77660 8.21126 0.53327 c 8.45032 8.70384 0.02421 h 9.18434 6.78081 0.80796 c 11.14534 9.53208 0.16386 h 11.54296 7.51413 0.90448 c 8.82397 10.07275 -0.30084 c 10.19042 10.46132 -0.24629 h 12.20234 9.83497 0.22466 h 10.49793 11.48190 -0.50821 c 6.07393 7.55468 -0.05823 c 6.45812 6.20728 0.19097 c 4.67691 7.80908 -0.19493 c 5.50392 5.21137 0.38932 h 7.52109 5.94261 0.24467 c 3.73305 6.79850 0.01263 h 4.34533 8.83176 -0.42548 c 4.11769 5.48099 0.35030 h 5.84397 4.19169 0.63065 h 2.65961 7.04819 -0.04686 c 7.27808 12.10660 -0.96706 c 5.95380 12.43530 -1.38923 c 8.21718 13.17752 -0.87912 c 5.60310 13.74726 -1.71660 h 5.20788 11.63063 -1.45747 c 7.85294 14.48626 -1.20986 h 9.23009 12.98211 -0.50482 c 6.54660 14.79058 -1.63745 h 4.57211 13.96320 -2.04202 h 8.60312 15.28891 -1.11999 h 6.26609 15.82308 -1.89711 h 3.34658 7.21597 3.01929 c 4.18232 6.54648 3.27968 c 5.41404 7.10449 3.60430 c 3.99890 5.14846 3.17892 c 6.55363 6.28231 3.84544 h 5.53653 8.19555 3.60806 c 5.08806 4.33152 3.55437 c 7.85487 6.89627 3.93643 c 6.33216 4.87585 3.89513 h 4.97798 3.23408 3.51589 o 7.88377 8.25438 3.70900 c 9.18738 6.45223 4.10647 h 7.16332 4.19704 4.13008 c 9.17526 8.71803 3.69102 c 9.78004 5.18204 4.35642 c 10.03932 7.62518 3.94341 c 9.34761 10.11334 3.36934 c 11.17033 5.07825 4.41596 h 9.15648 4.28869 4.49989 c 11.45342 7.47881 3.99520 c 8.23673 10.88658 2.91826 c 10.60991 10.76717 3.45854 c 12.00168 6.21589 4.22796 h 11.63281 4.09665 4.60674 h 12.11301 8.34217 3.83529 c 8.39146 12.22288 2.54743 h 7.25617 10.39948 2.82266 c 10.75367 12.10646 3.08396 h 11.48348 10.21929 3.83540 h 13.09631 6.09774 4.26419 h 7.52311 12.78180 2.16572 c 9.65273 12.84641 2.61458 h 11.74576 12.58166 3.15540 c 2.81504 4.62262 2.40921 h 2.46382 3.64423 2.80289 h 1.96823 5.33415 2.51093 c 3.14297 4.45168 0.86953 h 3.57757 3.44036 0.71963 h 2.18711 4.47639 0.30250 h 9.77060 13.89726 2.30745 ------------------------------------- Compound 7 (stacked) oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1767.156885848 a.u. G_solv(COSMO-RS) = -52.01667001 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1335.17 kJ.mol-1 74 c 6.87094 8.60186 -0.34381 c 7.45538 10.73550 -0.75574 o 6.43239 9.82823 -0.75368 c 9.21608 7.79519 0.47009 c 10.52404 8.23512 0.64813 c 8.25633 8.70311 -0.05040 h 8.93870 6.77031 0.74937 c 10.90868 9.56555 0.31718 h 11.27570 7.54206 1.05411 c 8.63542 10.07167 -0.33669 c 9.98394 10.48443 -0.16693 h 11.95554 9.87290 0.45348 h 10.30149 11.50576 -0.41300 c 5.89333 7.54854 -0.22998 c 6.29468 6.19162 -0.10470 c 4.50041 7.84013 -0.20333 c 5.35354 5.19700 0.14854 h 7.35047 5.91527 -0.22079 c 3.57095 6.83349 0.06230 h 4.16525 8.87788 -0.34167 c 3.98274 5.50211 0.30494 h 5.68969 4.15611 0.26750 h 2.50228 7.09096 0.13196 c 7.12545 12.08798 -1.14599 c 5.90452 12.35575 -1.82460 c 7.99304 13.17422 -0.85045 c 5.57744 13.65945 -2.20512 h 5.22749 11.52359 -2.06369 c 7.65582 14.47458 -1.23667 h 8.91612 13.00342 -0.28115 c 6.45093 14.72392 -1.91779 h 4.63399 13.85021 -2.73801 h 8.33480 15.30636 -0.99645 h 6.19048 15.74905 -2.22086 h 3.47250 7.25116 3.07708 c 4.33302 6.58189 3.22557 c 5.57785 7.13003 3.51876 c 4.16251 5.18942 3.05305 c 6.71812 6.29526 3.68228 h 5.68925 8.21897 3.60834 c 5.27437 4.35380 3.30564 c 8.01897 6.89812 3.85089 c 6.52772 4.88801 3.61414 h 5.16493 3.26206 3.20959 o 8.09263 8.23717 3.59346 c 9.32317 6.44390 4.17382 h 7.37864 4.20680 3.74413 c 9.37275 8.69526 3.70577 c 9.84893 5.18082 4.55871 c 10.19755 7.59713 4.07261 c 9.56964 10.10371 3.43757 c 11.21229 5.07148 4.80303 h 9.19667 4.30608 4.68158 c 11.58816 7.45017 4.32616 c 8.47315 10.89935 3.00385 c 10.83693 10.72837 3.58242 c 12.07650 6.19742 4.67914 h 11.63419 4.10166 5.10529 h 12.27717 8.30084 4.25047 c 8.64159 12.25879 2.73102 h 7.48736 10.43164 2.87660 c 10.99680 12.09031 3.30631 h 11.70320 10.15213 3.92992 h 13.15111 6.07260 4.87895 h 7.78001 12.85608 2.39675 c 9.90322 12.86320 2.88038 h 11.98519 12.55645 3.43435 c 2.88529 4.66252 2.43631 h 2.58108 3.69885 2.89329 h 2.06656 5.38446 2.62936 c 3.04666 4.46639 0.88688 h 3.45576 3.45532 0.68684 h 2.04638 4.50990 0.40952 h 10.03181 13.93624 2.67242 ------------------------------------- ===================================== ------------------------------------- Compound 8 neutral E(PBE/def2-TZVP-in vacuo) = -1806.654371872 a.u. G_solv(COSMO-RS) = -35.07222341 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1383.98 kJ.mol-1 77 c 6.46833 10.55478 2.24209 c 6.62865 9.14576 2.20039 c 7.12396 8.49376 3.36079 c 7.45547 9.22569 4.50566 c 7.30628 10.62344 4.52801 c 6.80871 11.28011 3.39003 c 6.29011 8.37581 1.01574 o 6.15653 7.02606 1.18006 c 5.85885 6.41478 -0.00384 c 5.78545 7.40678 -1.00197 c 6.07718 8.67334 -0.34499 c 5.47523 7.38645 -2.39447 c 5.50440 8.57508 -3.10423 c 5.84551 9.81214 -2.46973 c 6.12458 9.87399 -1.11473 c 5.67075 4.97514 0.03347 c 5.46087 4.30757 1.26822 c 5.27986 2.92264 1.31242 c 5.29878 2.13819 0.13919 c 5.51704 2.80243 -1.08640 c 5.70493 4.18673 -1.14483 c 5.03979 0.65093 0.18464 c 3.55250 0.29871 -0.00781 c 3.27833 -1.21717 0.01965 c 1.81870 -1.55089 -0.17938 c 0.93653 -1.66156 0.91680 c -0.42420 -1.92159 0.73596 c -0.96858 -2.07869 -0.56540 c -0.08659 -1.95244 -1.66846 c 1.27435 -1.69874 -1.47236 c -2.38406 -2.35058 -0.74377 o -3.19199 -2.12401 0.33317 c -4.49177 -2.43001 0.04557 c -4.55035 -2.87495 -1.29006 c -3.18548 -2.83657 -1.79634 c -2.91077 -3.27992 -3.12418 c -3.96308 -3.69581 -3.92233 c -5.31158 -3.68080 -3.44306 c -5.61224 -3.28377 -2.15110 c -5.46130 -2.21537 1.10625 c -5.12336 -1.42447 2.23639 c -6.05004 -1.20911 3.26186 c -7.33710 -1.77035 3.19115 c -7.68160 -2.56259 2.08321 c -6.75787 -2.78929 1.05580 h 5.20356 6.44810 -2.89712 h 5.26421 8.57275 -4.17818 h 5.88247 10.73105 -3.07429 h 6.39079 10.83222 -0.64812 h 5.43367 4.89600 2.19664 h 5.91756 4.65797 -2.11398 h 5.11719 2.43174 2.28581 h 5.55757 2.21517 -2.01824 h 7.25488 7.40240 3.34472 h 6.04225 11.08313 1.37839 h 7.84180 8.69925 5.39218 h 6.67180 12.37237 3.39971 h 7.57122 11.19682 5.42919 h -5.76634 -0.58920 4.12631 h -4.12296 -0.97217 2.29077 h -8.06523 -1.59547 3.99751 h -8.68047 -3.02153 2.02289 h -7.03445 -3.44588 0.21994 h -6.65461 -3.27273 -1.80475 h -6.12237 -3.99556 -4.11742 h -1.88171 -3.30644 -3.50771 h -1.08606 -2.02049 1.60823 h -0.47563 -2.02466 -2.69300 h -3.76329 -4.04310 -4.94746 h 1.33252 -1.55107 1.93940 h 1.93467 -1.60376 -2.34967 h 3.62996 -1.63266 0.98894 h 3.88745 -1.70926 -0.76978 h 2.94817 0.79970 0.77920 h 3.19486 0.72091 -0.97188 h 5.38878 0.23732 1.15545 h 5.63595 0.14191 -0.60384 ------------------------------------- Compound 8 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1806.711816938 a.u. G_solv(COSMO-RS) = -64.33850861 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1367.44 kJ.mol-1 77 c 6.80242 10.67147 2.14901 c 6.67034 9.25177 2.16906 c 6.76304 8.60807 3.44036 c 6.98572 9.34123 4.60847 c 7.12497 10.74207 4.56829 c 7.02725 11.39404 3.32493 c 6.44559 8.47714 0.97364 o 6.18729 7.13498 1.15143 c 6.00640 6.51205 -0.06185 c 6.14373 7.48415 -1.08215 c 6.43791 8.74691 -0.41605 c 6.03219 7.44641 -2.50104 c 6.24178 8.61370 -3.23376 c 6.56702 9.83730 -2.58692 c 6.66320 9.91549 -1.19822 c 5.72993 5.09629 -0.02515 c 5.47330 4.43889 1.21433 c 5.21881 3.06745 1.26761 c 5.20702 2.26538 0.10360 c 5.46230 2.91457 -1.12551 c 5.71979 4.28559 -1.19650 c 4.89707 0.78976 0.16324 c 3.40426 0.45474 -0.02963 c 3.12024 -1.06020 0.02098 c 1.66751 -1.41843 -0.17554 c 0.77748 -1.52213 0.91780 c -0.57326 -1.82531 0.74130 c -1.11876 -2.04328 -0.55849 c -0.22455 -1.91811 -1.65998 c 1.12541 -1.61665 -1.46524 c -2.51399 -2.37287 -0.72252 o -3.30381 -2.27971 0.39993 c -4.60331 -2.63382 0.10940 c -4.67185 -2.97018 -1.26363 c -3.32460 -2.81296 -1.79699 c -3.06964 -3.11897 -3.16370 c -4.12242 -3.53150 -3.97908 c -5.44438 -3.64645 -3.46867 c -5.72650 -3.37472 -2.13077 c -5.54589 -2.56659 1.19885 c -5.16408 -1.99389 2.44984 c -6.06494 -1.91589 3.51475 c -7.38044 -2.40217 3.38669 c -7.77107 -2.97858 2.16353 c -6.87769 -3.06458 1.09107 h 5.76969 6.51469 -3.02015 h 6.15420 8.58808 -4.33118 h 6.74168 10.73978 -3.19357 h 6.92080 10.87142 -0.72261 h 5.47539 5.03306 2.13924 h 5.95083 4.73245 -2.17239 h 5.02559 2.59492 2.24546 h 5.47491 2.31928 -2.05405 h 6.66351 7.51443 3.48659 h 6.70473 11.21511 1.20034 h 7.05506 8.80996 5.57162 h 7.12076 12.49072 3.27036 h 7.30178 11.31590 5.49079 h -5.73713 -1.46227 4.46406 h -4.14347 -1.60122 2.56013 h -8.08785 -2.33579 4.22738 h -8.79168 -3.37712 2.04496 h -7.20617 -3.54705 0.16119 h -6.75720 -3.46256 -1.76155 h -6.25850 -3.95770 -4.14198 h -2.05461 -3.04567 -3.57712 h -1.23421 -1.91596 1.61501 h -0.59934 -2.03905 -2.68477 h -3.92776 -3.76994 -5.03657 h 1.16474 -1.36997 1.93938 h 1.78589 -1.52871 -2.34425 h 3.47484 -1.45590 0.99881 h 3.73913 -1.56239 -0.75611 h 2.80273 0.97319 0.74810 h 3.05438 0.86536 -1.00151 h 5.23159 0.37520 1.14017 h 5.48280 0.25181 -0.61555 ------------------------------------- Compound 8 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1806.446860346 a.u. G_solv(COSMO-RS) = -52.45154685 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1384.23 kJ.mol-1 77 c 6.45313 10.56192 2.22460 c 6.56661 9.14570 2.21044 c 6.92421 8.47889 3.41502 c 7.17491 9.20739 4.58001 c 7.07216 10.61054 4.57659 c 6.70663 11.28124 3.39597 c 6.31853 8.38166 1.00780 o 6.11808 7.04104 1.16203 c 5.90849 6.43454 -0.04482 c 5.96667 7.43164 -1.05378 c 6.24675 8.68199 -0.37708 c 5.79506 7.41379 -2.46408 c 5.94467 8.60210 -3.17020 c 6.27105 9.82100 -2.50950 c 6.42087 9.87510 -1.12855 c 5.68064 5.00944 -0.01926 c 5.42730 4.34748 1.21499 c 5.21608 2.97008 1.25362 c 5.25279 2.18546 0.07771 c 5.50771 2.84425 -1.14684 c 5.72096 4.22185 -1.20185 c 4.98629 0.70331 0.12189 c 3.49127 0.36686 -0.06395 c 3.21962 -1.15242 -0.02603 c 1.76082 -1.48135 -0.20994 c 0.88696 -1.57198 0.89812 c -0.47025 -1.84343 0.73274 c -1.01871 -2.03852 -0.56598 c -0.14566 -1.92805 -1.68201 c 1.21040 -1.65618 -1.49999 c -2.42196 -2.33704 -0.72451 o -3.21517 -2.15192 0.37293 c -4.51154 -2.47828 0.10023 c -4.58647 -2.89368 -1.25438 c -3.23879 -2.81899 -1.78094 c -2.97820 -3.22191 -3.11807 c -4.04252 -3.63982 -3.90893 c -5.37498 -3.66247 -3.40667 c -5.65764 -3.29876 -2.09526 c -5.46287 -2.32048 1.17801 c -5.11763 -1.55333 2.32505 c -6.03144 -1.38875 3.36855 c -7.30447 -1.98368 3.29903 c -7.65397 -2.75555 2.17686 c -6.74667 -2.92755 1.12744 h 5.53868 6.48813 -2.99565 h 5.81448 8.60258 -4.26253 h 6.40524 10.73564 -3.10574 h 6.68350 10.82203 -0.63898 h 5.39265 4.93501 2.14312 h 5.96228 4.68586 -2.16684 h 5.02356 2.48161 2.22204 h 5.56133 2.25470 -2.07573 h 7.01955 7.38402 3.41580 h 6.12772 11.09827 1.32352 h 7.45959 8.67874 5.50204 h 6.60743 12.37687 3.39270 h 7.27199 11.18123 5.49586 h -5.75269 -0.78616 4.24587 h -4.12853 -1.07705 2.37492 h -8.02182 -1.85091 4.12265 h -8.64112 -3.23854 2.12584 h -7.02109 -3.56949 0.28016 h -6.69274 -3.31469 -1.72991 h -6.19344 -3.97779 -4.07053 h -1.95900 -3.22074 -3.52608 h -1.12425 -1.93130 1.61158 h -0.53770 -2.02932 -2.70215 h -3.85465 -3.95689 -4.94554 h 1.29058 -1.44144 1.91466 h 1.86547 -1.57607 -2.38187 h 3.57791 -1.56021 0.94316 h 3.82027 -1.64684 -0.81920 h 2.89455 0.87263 0.72542 h 3.13275 0.78500 -1.02912 h 5.33320 0.28679 1.09138 h 5.57251 0.19167 -0.67097 ------------------------------------- ===================================== ------------------------------------- Compound 8 (stacked) neutral E(PBE/def2-TZVP-in vacuo) = -1806.641196659 a.u. G_solv(COSMO-RS) = -28.65587581 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1408.65 kJ.mol-1 77 c 7.32312 7.36329 -0.15787 c 8.23960 9.42365 -0.14860 o 7.08598 8.70054 -0.02731 c 9.52082 6.04594 -0.63624 c 10.87736 6.22717 -0.84791 c 8.70216 7.18728 -0.39024 h 9.08525 5.03838 -0.67644 c 11.46131 7.53217 -0.83404 h 11.51921 5.35427 -1.04124 c 9.29472 8.51802 -0.38620 c 10.69403 8.66355 -0.61588 h 12.54376 7.63721 -1.00242 h 11.16987 9.65246 -0.61536 c 6.16841 6.49010 -0.04729 c 6.28951 5.08817 0.12941 c 4.85944 7.03476 -0.09108 c 5.15589 4.28521 0.28889 h 7.28344 4.62406 0.18615 c 3.73721 6.22115 0.07080 h 4.73354 8.11653 -0.23731 c 3.85603 4.83412 0.29065 h 5.28670 3.20244 0.44969 h 2.73616 6.67994 0.05762 c 8.11482 10.86244 0.00131 c 6.83266 11.45623 0.15214 c 9.24791 11.71614 0.02243 c 6.69473 12.83864 0.30207 h 5.94249 10.81236 0.16278 c 9.10000 13.10104 0.16996 h 10.25612 11.29248 -0.05921 c 7.82539 13.67383 0.30645 h 5.68998 13.26973 0.42879 h 9.99660 13.73992 0.18309 h 7.71321 14.76197 0.42688 h 11.78839 6.51083 2.64821 c 11.49174 7.56763 2.72721 c 10.14839 7.88726 2.94206 c 12.45629 8.58199 2.59842 c 9.72569 9.24073 3.03300 h 9.40063 7.08715 3.03032 c 12.05224 9.92469 2.67518 c 8.32475 9.55535 3.24705 c 10.70736 10.25429 2.88563 h 12.79364 10.73124 2.56390 o 7.45610 8.50019 3.21822 c 7.57401 10.72883 3.46857 h 10.41485 11.31092 2.91443 c 6.16811 8.91586 3.39074 c 7.90779 12.10615 3.62386 c 6.18043 10.31497 3.55712 c 5.14767 7.88343 3.37960 c 6.89445 13.02226 3.84734 h 8.94902 12.44714 3.56535 c 5.16458 11.28364 3.80673 c 5.51424 6.51925 3.52004 c 3.77338 8.17797 3.20421 c 5.52698 12.61363 3.94137 h 7.14368 14.08832 3.95835 h 4.11296 10.98338 3.90998 c 4.55700 5.50749 3.45749 h 6.57259 6.26289 3.66761 c 2.82463 7.15136 3.13808 h 3.44753 9.21689 3.06023 h 4.75301 13.37172 4.13629 h 4.88617 4.46133 3.55276 c 3.19221 5.79441 3.23834 c 2.16841 4.68644 3.08490 h 1.99691 4.21382 4.07874 h 1.19358 5.13499 2.79592 c 2.52150 3.56240 2.08923 h 1.73300 2.78288 2.16551 h 3.46301 3.06124 2.40446 c 2.64781 3.97811 0.60499 h 2.68893 3.04964 -0.00443 h 1.72296 4.51137 0.29576 h 13.51313 8.32721 2.42744 h 1.76752 7.40946 2.96320 ------------------------------------- Compound 8 (stacked) reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1806.686991820 a.u. G_solv(COSMO-RS) = -61.82957603 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1395.18 kJ.mol-1 77 c 7.27829 7.40686 -0.16725 c 8.23836 9.45810 -0.11503 o 7.05512 8.75960 -0.04366 c 9.48295 6.05596 -0.54464 c 10.85637 6.21282 -0.71940 c 8.66776 7.20693 -0.34577 h 9.03853 5.05166 -0.57857 c 11.45647 7.50148 -0.70088 h 11.48787 5.32346 -0.87415 c 9.28521 8.52662 -0.32287 c 10.68939 8.64775 -0.50609 h 12.54628 7.59522 -0.82710 h 11.17926 9.62957 -0.47859 c 6.11737 6.55881 -0.07496 c 6.19689 5.13867 0.00017 c 4.81160 7.12985 -0.01527 c 5.05080 4.35727 0.16770 h 7.17612 4.64246 -0.03379 c 3.67880 6.33486 0.14668 h 4.70867 8.22240 -0.06684 c 3.76388 4.93139 0.27284 h 5.16263 3.26247 0.25244 h 2.69260 6.82077 0.22480 c 8.14463 10.89101 0.00808 c 6.86880 11.52112 0.12735 c 9.29143 11.73603 0.03235 c 6.75420 12.90826 0.22838 h 5.96812 10.89281 0.15455 c 9.16269 13.12619 0.13521 h 10.29466 11.29466 -0.01152 c 7.89617 13.73153 0.22270 h 5.75368 13.35663 0.33543 h 10.07304 13.74743 0.15353 h 7.80033 14.82486 0.30999 h 11.84483 6.53786 2.68906 c 11.53722 7.59256 2.76658 c 10.18464 7.89373 2.93277 c 12.49989 8.61514 2.66942 c 9.73231 9.24560 3.01537 h 9.44362 7.08454 2.98503 c 12.06893 9.95322 2.72071 c 8.33265 9.53270 3.20332 c 10.71529 10.26873 2.88776 h 12.80063 10.77194 2.62242 o 7.48546 8.44911 3.23319 c 7.55571 10.70263 3.39011 h 10.41142 11.32254 2.90181 c 6.18070 8.85509 3.40101 c 7.86530 12.08641 3.48674 c 6.17060 10.26596 3.50572 c 5.18471 7.81505 3.41878 c 6.83819 13.00562 3.68785 h 8.89905 12.44091 3.38800 c 5.14506 11.23240 3.71081 c 5.57715 6.44331 3.46666 c 3.78775 8.07666 3.34564 c 5.48572 12.58082 3.79978 h 7.07653 14.07895 3.74620 h 4.09598 10.92399 3.81892 c 4.63829 5.41658 3.42058 h 6.64803 6.20332 3.51738 c 2.85911 7.03246 3.28844 h 3.42778 9.11194 3.27696 h 4.69422 13.33061 3.95945 h 4.99617 4.37443 3.43598 c 3.25284 5.67759 3.30200 c 2.24289 4.55754 3.15705 h 2.16455 3.99404 4.11695 h 1.23705 5.00276 2.99025 c 2.52130 3.52770 2.04147 h 1.74131 2.73485 2.10270 h 3.48561 3.01113 2.24388 c 2.55425 4.08203 0.59767 h 2.51414 3.21160 -0.09604 h 1.62661 4.66752 0.41267 h 13.56488 8.37273 2.53079 h 1.78737 7.27612 3.19018 ------------------------------------- Compound 8 (stacked) oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1806.431466211 a.u. G_solv(COSMO-RS) = -51.25839474 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1410.35 kJ.mol-1 77 c 7.00773 7.67846 -0.11342 c 8.05946 9.67077 -0.11698 o 6.84947 9.03615 -0.09980 c 9.15145 6.19411 -0.06006 c 10.53868 6.27321 -0.06947 c 8.39917 7.39813 -0.11299 h 8.65595 5.21625 -0.00013 c 11.20464 7.52944 -0.13102 h 11.13550 5.35015 -0.02721 c 9.07620 8.67838 -0.13316 c 10.49580 8.72469 -0.16112 h 12.30390 7.55500 -0.14389 h 11.03845 9.67631 -0.20509 c 5.81318 6.87507 -0.07635 c 5.84375 5.47909 -0.35094 c 4.56234 7.45874 0.26961 c 4.70321 4.69867 -0.18090 h 6.76602 5.00972 -0.71731 c 3.42797 6.66481 0.42767 h 4.50712 8.54010 0.45742 c 3.48276 5.26225 0.26547 h 4.75754 3.61759 -0.38469 h 2.48050 7.13288 0.73406 c 8.03016 11.11708 -0.15924 c 6.79372 11.79795 -0.32816 c 9.21498 11.89204 -0.03554 c 6.75178 13.19326 -0.38500 h 5.86729 11.21533 -0.42320 c 9.16239 13.28887 -0.09483 h 10.18383 11.40064 0.11612 c 7.93390 13.94724 -0.27365 h 5.78591 13.70140 -0.52490 h 10.09181 13.87082 -0.00391 h 7.89753 15.04553 -0.32776 h 12.22868 6.55894 3.50807 c 11.84604 7.57788 3.34716 c 10.46780 7.80581 3.36135 c 12.74250 8.64119 3.13766 c 9.94809 9.11445 3.16641 h 9.77360 6.97205 3.53279 c 12.24333 9.93857 2.93205 c 8.51818 9.33672 3.19794 c 10.86474 10.17704 2.94326 h 12.93714 10.77625 2.76545 o 7.73042 8.22460 3.28841 c 7.67042 10.47676 3.20091 h 10.49856 11.19639 2.77183 c 6.40820 8.56351 3.36104 c 7.90434 11.87669 3.13867 c 6.31313 9.97782 3.28741 c 5.45710 7.48544 3.44725 c 6.81321 12.73763 3.12481 h 8.91992 12.28837 3.10157 c 5.21763 10.88197 3.24890 c 5.85924 6.14535 3.17992 c 4.09252 7.71693 3.77004 c 5.47884 12.24425 3.16769 h 6.98383 13.82261 3.06888 h 4.18113 10.52160 3.27019 c 4.92497 5.11397 3.15380 h 6.91467 5.93650 2.95576 c 3.16661 6.67555 3.72465 h 3.75622 8.71884 4.06620 h 4.64129 12.95661 3.13475 h 5.26323 4.09427 2.91602 c 3.54785 5.36104 3.37067 c 2.51607 4.26776 3.21519 h 2.66184 3.51996 4.02690 h 1.50620 4.69860 3.37751 c 2.53609 3.50687 1.87223 h 1.74386 2.73044 1.91146 h 3.49164 2.94957 1.76464 c 2.31139 4.37346 0.60840 h 2.11953 3.68546 -0.24268 h 1.39301 4.98459 0.73260 h 13.82769 8.45924 3.13692 h 2.10985 6.88431 3.95355 ------------------------------------- ===================================== ------------------------------------- Compound 9 neutral E(PBE/def2-TZVP-in vacuo) = -1806.654175528 a.u. G_solv(COSMO-RS) = -34.90969322 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1382.90 kJ.mol-1 77 c 7.35285 0.52733 -3.66544 c 6.82728 -0.56425 -2.92462 c 6.58139 -1.78168 -3.60977 c 6.87059 -1.90552 -4.97384 c 7.39954 -0.82069 -5.69282 c 7.63213 0.39672 -5.02967 c 6.54533 -0.41903 -1.50682 o 6.48073 0.85617 -1.02287 c 6.23448 0.85973 0.31986 c 6.12397 -0.47809 0.74745 c 6.33801 -1.30553 -0.43163 c 5.83678 -1.09411 2.00199 c 5.81516 -2.47648 2.07875 c 6.08214 -3.29006 0.93153 c 6.33550 -2.72698 -0.30788 c 6.12470 2.16005 0.95946 c 5.91517 3.32296 0.17554 c 5.80197 4.59646 0.75661 c 5.89975 4.71112 2.15973 c 6.11364 3.57220 2.95181 c 6.23148 2.30724 2.36558 c 5.63238 5.82149 -0.11375 c 6.97575 6.38860 -0.60877 c 6.81610 7.63801 -1.49507 c 8.13679 8.18245 -1.98597 c 8.88315 9.09656 -1.21112 c 10.12590 9.57124 -1.63786 c 10.68437 9.14403 -2.87102 c 9.94429 8.21253 -3.64218 c 8.69869 7.75006 -3.20531 c 11.97305 9.65070 -3.30964 o 12.74103 10.26904 -2.36535 c 13.91328 10.71925 -2.90291 c 13.92725 10.37562 -4.26911 c 12.66696 9.69624 -4.53538 c 14.88025 10.53490 -5.31882 c 14.56260 10.07718 -6.58645 c 13.30108 9.45898 -6.86027 c 12.36353 9.26279 -5.86042 c 14.83341 11.38409 -1.99614 c 15.89748 12.18999 -2.47647 c 16.77824 12.81649 -1.58672 c 16.61766 12.66705 -0.19906 c 15.55819 11.88347 0.29062 c 14.67738 11.24867 -0.59114 h 5.62250 -0.48593 2.89129 h 5.59204 -2.96391 3.03997 h 6.08161 -4.38523 1.04090 h 6.54430 -3.36812 -1.17507 h 5.82582 3.21566 -0.91621 h 6.43945 1.43335 2.99732 h 6.19982 3.67353 4.04468 h 7.54977 1.47733 -3.14821 h 6.12855 -2.62868 -3.07649 h 8.04405 1.25493 -5.58287 h 6.66837 -2.85936 -5.48516 h 7.62444 -0.92170 -6.76534 h 15.42060 11.76010 1.37599 h 13.85856 10.62623 -0.20276 h 17.31102 13.16268 0.49713 h 17.59407 13.44053 -1.98302 h 16.01594 12.35416 -3.55613 h 15.85726 10.99951 -5.12721 h 15.29114 10.19151 -7.40350 h 11.39833 8.79211 -6.09198 h 10.67902 10.29647 -1.02431 h 10.36027 7.82397 -4.58132 h 13.07750 9.13135 -7.88691 h 8.47149 9.45335 -0.25293 h 8.14642 7.02568 -3.82567 h 6.27695 8.42291 -0.92095 h 6.16742 7.38641 -2.36229 h 7.62019 6.63269 0.26383 h 7.52352 5.60231 -1.17257 h 4.99806 5.57247 -0.99223 h 5.08902 6.61042 0.44978 h 5.80743 5.70205 2.63260 ------------------------------------- Compound 9 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1806.710567369 a.u. G_solv(COSMO-RS) = -64.52310093 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1369.23 kJ.mol-1 77 c 6.09625 0.16135 -3.86918 c 5.90916 -0.94133 -2.98151 c 5.64340 -2.21228 -3.57024 c 5.58466 -2.36805 -4.95869 c 5.78077 -1.27172 -5.81911 c 6.03286 -0.00641 -5.25454 c 5.98457 -0.74875 -1.55396 o 6.09814 0.55208 -1.11670 c 6.17514 0.59651 0.25638 c 6.10058 -0.72964 0.74563 c 5.98904 -1.59710 -0.42064 c 6.09209 -1.30086 2.04991 c 6.01115 -2.68585 2.18797 c 5.94148 -3.53438 1.04966 c 5.92694 -3.00825 -0.24163 c 6.29059 1.90523 0.85493 c 6.12850 3.07585 0.05797 c 6.21617 4.36644 0.59827 c 6.48074 4.51419 1.97987 c 6.65982 3.37459 2.78199 c 6.57104 2.08913 2.23917 c 6.07071 5.58335 -0.28904 c 7.41713 6.17988 -0.74029 c 7.25330 7.42849 -1.62796 c 8.56106 8.05244 -2.05434 c 9.18039 9.06375 -1.28594 c 10.40258 9.62655 -1.65789 c 11.08474 9.20101 -2.83525 c 10.46790 8.16847 -3.59757 c 9.24247 7.61838 -3.21269 c 12.33946 9.80685 -3.21355 o 12.89504 10.68010 -2.30699 c 14.07292 11.20129 -2.79467 c 14.30666 10.64080 -4.07341 c 13.18492 9.75113 -4.34767 c 15.35310 10.76686 -5.03041 c 15.26991 10.06168 -6.23036 c 14.15723 9.22359 -6.51418 c 13.12486 9.06025 -5.59166 c 14.76561 12.13381 -1.94034 c 15.89331 12.88560 -2.38290 c 16.54547 13.78123 -1.52987 c 16.10443 13.97333 -0.20716 c 14.98547 13.24666 0.24363 c 14.32716 12.34708 -0.59810 h 6.13445 -0.66370 2.94351 h 6.00303 -3.13084 3.19544 h 5.89523 -4.62577 1.19093 h 5.87914 -3.68446 -1.10573 h 5.91223 2.95480 -1.01410 h 6.74655 1.21929 2.88524 h 6.87868 3.49121 3.85572 h 6.30294 1.15279 -3.44255 h 5.45984 -3.08339 -2.92810 h 6.18722 0.86627 -5.90941 h 5.37490 -3.36528 -5.37815 h 5.73516 -1.40037 -6.91138 h 14.62216 13.38239 1.27522 h 13.46088 11.77974 -0.22955 h 16.62142 14.68040 0.45956 h 17.41158 14.34796 -1.90837 h 16.24446 12.78363 -3.41815 h 16.22818 11.39907 -4.82778 h 16.07959 10.15574 -6.97105 h 12.27379 8.41016 -5.83531 h 10.84899 10.42368 -1.04669 h 10.96426 7.77935 -4.49589 h 14.11274 8.69118 -7.47716 h 8.67922 9.42623 -0.37243 h 8.79613 6.82128 -3.83059 h 6.64564 8.18017 -1.07643 h 6.65738 7.15145 -2.52637 h 8.02771 6.43880 0.15241 h 8.00002 5.40742 -1.28709 h 5.47103 5.32128 -1.18799 h 5.49587 6.37014 0.24899 h 6.54696 5.52178 2.42134 ------------------------------------- Compound 9 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1806.444403006 a.u. G_solv(COSMO-RS) = -52.70597918 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1384.62 kJ.mol-1 77 c 6.48297 0.00039 -3.83854 c 6.04193 -1.00993 -2.93952 c 5.57462 -2.23982 -3.47595 c 5.56765 -2.45394 -4.85722 c 6.01873 -1.45159 -5.73398 c 6.47123 -0.22388 -5.21705 c 6.06513 -0.76985 -1.51354 o 6.21000 0.52660 -1.11134 c 6.22552 0.61678 0.25150 c 6.07484 -0.69047 0.78141 c 5.98913 -1.58509 -0.35546 c 5.97548 -1.20934 2.10061 c 5.84473 -2.58302 2.26900 c 5.81583 -3.46709 1.15246 c 5.88285 -2.98705 -0.15036 c 6.35994 1.94227 0.81348 c 6.15138 3.08631 -0.00402 c 6.25217 4.38508 0.51340 c 6.57647 4.54335 1.88085 c 6.80248 3.42632 2.70002 c 6.70110 2.13367 2.17845 c 6.05648 5.59607 -0.36994 c 7.38859 6.23275 -0.81012 c 7.18794 7.47652 -1.70037 c 8.49046 8.11036 -2.11858 c 9.10272 9.10890 -1.32673 c 10.32382 9.67603 -1.68863 c 10.99322 9.26315 -2.87428 c 10.38808 8.24695 -3.66204 c 9.16506 7.68999 -3.28665 c 12.24888 9.87076 -3.24686 o 12.86035 10.64005 -2.29742 c 14.02505 11.16933 -2.77159 c 14.20419 10.71700 -4.10465 c 13.05271 9.89521 -4.41705 c 15.23386 10.89559 -5.06669 c 15.08620 10.30831 -6.31816 c 13.92942 9.54433 -6.64393 c 12.91916 9.32859 -5.71302 c 14.77643 12.00779 -1.86472 c 15.79580 12.87853 -2.33520 c 16.51255 13.67782 -1.44048 c 16.22943 13.63336 -0.06382 c 15.21384 12.78525 0.41396 c 14.49168 11.98192 -0.47111 h 5.98652 -0.54682 2.97603 h 5.76471 -2.99890 3.28429 h 5.73470 -4.55014 1.32762 h 5.86680 -3.68635 -0.99656 h 5.88021 2.94338 -1.06052 h 6.91957 1.27221 2.82262 h 7.06690 3.56641 3.75881 h 6.84896 0.95488 -3.43506 h 5.17964 -3.01752 -2.80939 h 6.82272 0.56383 -5.90020 h 5.19546 -3.40905 -5.25674 h 6.01215 -1.62507 -6.82050 h 14.98799 12.74901 1.49016 h 13.70754 11.30985 -0.09511 h 16.79688 14.26468 0.63631 h 17.29291 14.35375 -1.82076 h 15.99995 12.95946 -3.41100 h 16.13816 11.47163 -4.83078 h 15.87570 10.43651 -7.07339 h 12.03472 8.74053 -5.99047 h 10.76907 10.46551 -1.06719 h 10.89113 7.87152 -4.56226 h 13.83788 9.11343 -7.65198 h 8.59781 9.45761 -0.41185 h 8.71629 6.90459 -3.91524 h 6.57071 8.21903 -1.15093 h 6.60528 7.18694 -2.60126 h 7.98369 6.51333 0.08615 h 7.99967 5.47924 -1.35290 h 5.46763 5.31451 -1.26861 h 5.45419 6.35705 0.17200 h 6.65063 5.55644 2.30760 ------------------------------------- ===================================== ------------------------------------- Compound 9 (stacked) neutral E(PBE/def2-TZVP-in vacuo) = -1806.641540645 a.u. G_solv(COSMO-RS) = -28.26853441 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1405.58 kJ.mol-1 77 c 7.00608 7.99690 -0.04770 c 7.99649 9.99983 -0.32663 o 6.80751 9.32604 -0.28071 c 9.18531 6.63353 0.39319 c 10.56261 6.76771 0.44068 c 8.39343 7.77666 0.07548 h 8.71339 5.66861 0.62217 c 11.19783 8.02073 0.16947 h 11.18510 5.89635 0.69469 c 9.03500 9.06670 -0.13272 c 10.45863 9.15743 -0.10700 h 12.29530 8.08518 0.20617 h 10.96919 10.11059 -0.29508 c 5.82308 7.16360 0.06124 c 5.90051 5.74694 0.03658 c 4.54282 7.74919 0.22341 c 4.76333 4.96203 0.23704 h 6.86361 5.25323 -0.14703 c 3.41425 6.95055 0.43210 h 4.45160 8.84396 0.22898 c 3.49979 5.54403 0.47584 h 4.86808 3.86573 0.23738 h 2.43720 7.43445 0.59529 c 7.91772 11.43854 -0.50191 c 6.68434 12.05073 -0.85027 c 9.04080 12.27920 -0.28507 c 6.58244 13.44017 -0.97070 h 5.80299 11.41566 -1.01560 c 8.93043 13.66950 -0.41104 h 10.00083 11.84285 0.01919 c 7.70287 14.26180 -0.75287 h 5.61413 13.89015 -1.23965 h 9.81522 14.29970 -0.23118 h 7.61938 15.35497 -0.84780 h 12.80544 7.99950 3.81153 c 12.10216 8.80852 3.56011 c 10.72693 8.55835 3.59537 c 12.58998 10.07778 3.20336 c 9.79248 9.57710 3.27134 h 10.35598 7.56041 3.86566 c 11.67667 11.09755 2.88737 c 8.36936 9.28977 3.27169 c 10.29861 10.85555 2.92136 h 12.04091 12.09759 2.60530 o 8.01485 7.98828 3.47674 c 7.18813 10.03698 3.08240 h 9.61023 11.66401 2.64695 c 6.66095 7.82631 3.42049 c 6.91951 11.41178 2.81437 c 6.08319 9.09301 3.18827 c 6.17505 6.46063 3.51912 c 5.60745 11.82271 2.65427 h 7.73138 12.14331 2.71657 c 4.74385 9.55726 3.03052 c 7.09572 5.38302 3.60204 c 4.79165 6.15428 3.48651 c 4.52280 10.89850 2.76429 h 5.39591 12.87883 2.42980 h 3.89336 8.86823 3.10769 c 6.63503 4.06361 3.64901 h 8.17336 5.59583 3.61979 c 4.32204 4.83186 3.49585 h 4.05514 6.96349 3.41373 h 3.49231 11.26287 2.63511 h 7.36024 3.23828 3.72344 c 5.26132 3.78270 3.59267 c 2.84232 4.51758 3.37036 h 2.54912 3.86659 4.22227 h 2.24851 5.45038 3.47755 c 2.44306 3.79711 2.06130 h 1.47374 3.27761 2.21979 h 3.18137 2.99195 1.85603 c 2.29211 4.69788 0.81689 h 2.03612 4.04578 -0.04798 h 1.41783 5.36754 0.96215 h 13.67304 10.27123 3.17545 h 4.91383 2.73748 3.61788 ------------------------------------- Compound 9 (stacked) reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1806.687438765 a.u. G_solv(COSMO-RS) = -61.65044095 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1396.84 kJ.mol-1 77 c 7.08724 7.68484 -0.10053 c 8.28630 9.60088 -0.17128 o 7.02127 9.05698 -0.17572 c 9.12293 6.06124 0.09130 c 10.51690 6.03661 0.09909 c 8.45022 7.30865 -0.05254 h 8.55506 5.13018 0.21923 c 11.27316 7.23418 -0.02348 h 11.04121 5.07406 0.21090 c 9.22403 8.54072 -0.12272 c 10.64599 8.47574 -0.11737 h 12.37350 7.18424 -0.01531 h 11.25233 9.38830 -0.17670 c 5.84212 6.96616 -0.01631 c 5.78700 5.54698 -0.13322 c 4.61544 7.64115 0.23918 c 4.60561 4.84837 0.10971 h 6.69132 4.98824 -0.40501 c 3.44301 6.92248 0.49054 h 4.61514 8.73724 0.31424 c 3.41477 5.51132 0.47811 h 4.62138 3.74716 0.05537 h 2.52610 7.47551 0.75746 c 8.36142 11.04017 -0.21111 c 7.16850 11.81836 -0.30365 c 9.59500 11.74682 -0.12507 c 7.21672 13.21467 -0.33074 h 6.20124 11.29977 -0.34044 c 9.63065 13.14437 -0.15400 h 10.53479 11.19594 0.00343 c 8.44613 13.89713 -0.26318 h 6.27371 13.78161 -0.39358 h 10.60379 13.65450 -0.06942 h 8.48017 14.99763 -0.28030 h 12.65502 8.87122 2.95431 c 11.86117 9.63307 3.01774 c 10.52625 9.21953 3.03401 c 12.19644 10.99983 3.06012 c 9.46117 10.16730 3.09100 h 10.28189 8.15038 2.97895 c 11.15726 11.94796 3.11328 c 8.09035 9.71807 3.10333 c 9.81786 11.54618 3.12629 h 11.39162 13.02444 3.13575 o 7.89325 8.36129 3.21919 c 6.82244 10.34589 3.04872 h 9.03453 12.31333 3.16614 c 6.54719 8.06665 3.23872 c 6.39877 11.69594 2.89128 c 5.82927 9.28360 3.14140 c 6.18822 6.67226 3.31677 c 5.03545 11.98477 2.85896 h 7.12888 12.50580 2.76602 c 4.44471 9.61628 3.09338 c 7.18500 5.65596 3.25961 c 4.83191 6.24960 3.42038 c 4.06512 10.95147 2.96114 h 4.70777 13.02803 2.72812 h 3.67504 8.83512 3.14215 c 6.82463 4.30565 3.30371 h 8.23965 5.94731 3.16020 c 4.46297 4.89833 3.42676 h 4.03465 7.00114 3.46825 h 2.99432 11.20716 2.92070 h 7.61457 3.53795 3.25908 c 5.47659 3.91415 3.38575 c 2.99787 4.49449 3.45038 h 2.83848 3.78805 4.29548 h 2.37116 5.38564 3.67393 c 2.47022 3.81040 2.16749 h 1.51837 3.28711 2.41190 h 3.18402 3.01013 1.87285 c 2.20783 4.73370 0.95543 h 1.80128 4.10004 0.13243 h 1.39777 5.44915 1.21636 h 13.24952 11.32105 3.04282 h 5.20963 2.84463 3.40317 ------------------------------------- Compound 9 (stacked) oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1806.430668974 a.u. G_solv(COSMO-RS) = -51.08951970 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1410.30 kJ.mol-1 77 c 6.89913 7.82909 -0.09671 c 7.95851 9.81280 -0.22102 o 6.74876 9.17798 -0.24408 c 9.02360 6.36103 0.26638 c 10.40788 6.44279 0.36571 c 8.28534 7.55177 0.03188 h 8.51926 5.39365 0.38212 c 11.08364 7.68841 0.23689 h 10.99391 5.52936 0.54556 c 8.96979 8.82559 -0.06170 c 10.38617 8.87345 0.02885 h 12.18033 7.71654 0.31354 h 10.93706 9.81848 -0.05112 c 5.69870 7.03291 -0.03239 c 5.74274 5.61409 -0.09347 c 4.43537 7.65447 0.16260 c 4.59745 4.85812 0.14427 h 6.68212 5.10022 -0.33149 c 3.29996 6.88253 0.41311 h 4.36882 8.75111 0.16508 c 3.36473 5.47275 0.46369 h 4.66759 3.75993 0.11768 h 2.33921 7.38355 0.61151 c 7.93046 11.25255 -0.33562 c 6.69438 11.92222 -0.55959 c 9.10830 12.03717 -0.20062 c 6.64502 13.31565 -0.64534 h 5.77504 11.33107 -0.66781 c 9.04635 13.43178 -0.28136 h 10.07693 11.55737 -0.01879 c 7.81782 14.07907 -0.50429 h 5.68126 13.81493 -0.82578 h 9.96872 14.02216 -0.17463 h 7.77592 15.17629 -0.57372 h 12.87769 8.31298 3.73642 c 12.14932 9.10587 3.50904 c 10.78555 8.80324 3.48450 c 12.59274 10.41483 3.24800 c 9.82353 9.81322 3.20450 h 10.44547 7.77855 3.68602 c 11.65390 11.42276 2.96631 c 8.41723 9.47820 3.16323 c 10.28596 11.13221 2.94725 h 11.99171 12.45021 2.76419 o 8.10405 8.15562 3.28130 c 7.20401 10.20460 3.02301 h 9.57528 11.93445 2.71727 c 6.75270 7.95788 3.21790 c 6.89797 11.58322 2.87148 c 6.13443 9.22513 3.05699 c 6.29354 6.58828 3.29782 c 5.56745 11.96393 2.74050 h 7.68446 12.34788 2.85038 c 4.78419 9.64774 2.91949 c 7.23721 5.52378 3.28783 c 4.91207 6.26829 3.36556 c 4.51798 11.00263 2.76114 h 5.32118 13.02875 2.61786 h 3.95695 8.92777 2.93468 c 6.79571 4.19888 3.33843 h 8.31072 5.75165 3.24357 c 4.45877 4.94136 3.38582 h 4.16480 7.07008 3.39902 h 3.47667 11.34146 2.65664 h 7.53021 3.37942 3.34580 c 5.42360 3.90668 3.38277 c 2.97904 4.60427 3.41899 h 2.78870 3.99043 4.32532 h 2.38523 5.53359 3.55055 c 2.45265 3.81672 2.19673 h 1.50150 3.31881 2.47742 h 3.15908 2.99170 1.96190 c 2.18466 4.65304 0.92398 h 1.87244 3.95731 0.11453 h 1.32182 5.32726 1.10343 h 13.66726 10.65036 3.27013 h 5.09458 2.85634 3.42333 ------------------------------------- ===================================== ------------------------------------- Compound 10 neutral E(PBE/def2-TZVP-in vacuo) = -1458.010683089 a.u. G_solv(COSMO-RS) = -27.80942317 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1000.76 kJ.mol-1 58 c 4.21549 1.11686 0.22623 c 3.29156 0.06960 -0.02419 c 3.80238 -1.24142 -0.21870 c 5.17862 -1.48649 -0.17598 c 6.08398 -0.43682 0.05841 c 5.59176 0.86350 0.26098 c 1.86028 0.31152 -0.07065 o 1.05067 -0.78394 0.02017 c -0.26761 -0.42956 -0.04690 c -0.33404 0.97452 -0.18658 c 1.04113 1.45004 -0.21458 c -1.40590 1.91056 -0.27013 c -1.11168 3.25638 -0.41896 c 0.23988 3.71745 -0.49832 c 1.30649 2.83972 -0.39649 c -1.23187 -1.50217 0.05780 c -2.60718 -1.31693 -0.24945 c -3.51988 -2.36200 -0.14065 c -3.11405 -3.65991 0.27573 c -1.73880 -3.84511 0.58327 c -0.82610 -2.80008 0.47438 c -4.07816 -4.73267 0.38040 c -4.01092 -6.13707 0.51614 c -5.38591 -6.61296 0.54716 c -6.20574 -5.47433 0.40817 o -5.39659 -4.37839 0.31771 c -2.93844 -7.07291 0.59381 c -3.23175 -8.41919 0.74022 c -4.58294 -8.88079 0.82282 c -5.65019 -8.00320 0.72642 c -7.63719 -5.23260 0.36622 c -8.14773 -3.92196 0.56400 c -9.52417 -3.67719 0.52594 c -10.43001 -4.72676 0.29298 c -9.93808 -6.02666 0.08710 c -8.56164 -6.27973 0.11723 h -2.45132 1.58007 -0.20721 h -1.93171 3.98767 -0.48228 h 0.43185 4.79169 -0.64167 h 2.33745 3.21147 -0.47041 h -2.96195 -0.34386 -0.61391 h 0.22778 -2.97042 0.73591 h -4.57380 -2.19164 -0.40203 h -1.38437 -4.81806 0.94844 h 3.10003 -2.06385 -0.41552 h 3.85051 2.13265 0.42831 h 5.55147 -2.51024 -0.33373 h 6.28900 1.69159 0.46127 h 7.16659 -0.63222 0.08832 h -9.89671 -2.65373 0.68629 h -7.44504 -3.09953 0.75957 h -11.51276 -4.53159 0.26675 h -10.63565 -6.85472 -0.11216 h -8.19728 -7.29524 -0.08731 h -6.68067 -8.37589 0.80236 h -4.77421 -9.95542 0.96414 h -1.89345 -6.74160 0.52801 h -2.41134 -9.15042 0.79895 ------------------------------------- Compound 10 reduced (-1) E(PBE/def2-TZVP-in vacuo) = -1458.070351501 a.u. G_solv(COSMO-RS) = -60.83230713 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 987.33 kJ.mol-1 58 c 4.25418 1.14372 0.02567 c 3.29558 0.08728 -0.01796 c 3.80411 -1.24844 -0.00905 c 5.17718 -1.50153 0.03080 c 6.10893 -0.44559 0.06400 c 5.62614 0.87694 0.06316 c 1.87658 0.32624 -0.06077 o 1.06237 -0.78722 0.02774 c -0.26414 -0.42962 -0.02626 c -0.32858 0.98716 -0.15586 c 1.04685 1.46512 -0.18658 c -1.39855 1.91716 -0.23475 c -1.11900 3.27772 -0.36732 c 0.22287 3.74233 -0.42865 c 1.29727 2.85982 -0.33973 c -1.22440 -1.48823 0.06733 c -2.63088 -1.28605 -0.09801 c -3.53746 -2.33097 0.00047 c -3.12076 -3.67471 0.26842 c -1.71429 -3.87688 0.43384 c -0.80769 -2.83198 0.33520 c -4.08102 -4.73332 0.36203 c -4.01657 -6.15011 0.49154 c -5.39201 -6.62806 0.52243 c -6.22175 -5.48916 0.39680 o -5.40753 -4.37570 0.30817 c -2.94661 -7.08008 0.57088 c -3.22617 -8.44061 0.70372 c -4.56805 -8.90519 0.76520 c -5.64244 -8.02268 0.67622 c -7.64075 -5.25018 0.35433 c -8.14927 -3.91445 0.34548 c -9.52234 -3.66134 0.30601 c -10.45410 -4.71728 0.27284 c -9.97135 -6.03981 0.27378 c -8.59938 -6.30661 0.31093 h -2.44212 1.57866 -0.18501 h -1.94794 4.00019 -0.42690 h 0.41714 4.82039 -0.54705 h 2.32428 3.24505 -0.39948 h -3.01401 -0.28448 -0.33424 h 0.26370 -3.03029 0.48189 h -4.60881 -2.13272 -0.14659 h -1.33119 -4.87839 0.67039 h 3.09006 -2.08329 -0.04098 h 3.91478 2.18725 0.05002 h 5.53048 -2.54558 0.03360 h 6.33482 1.72051 0.09915 h 7.19033 -0.64965 0.09378 h -9.87564 -2.61729 0.30349 h -7.43520 -3.07961 0.37719 h -11.53550 -4.51320 0.24301 h -10.68004 -6.88337 0.23812 h -8.26000 -7.35014 0.28658 h -6.66945 -8.40783 0.73650 h -4.76232 -9.98325 0.88366 h -1.90304 -6.74157 0.52139 h -2.39724 -9.16309 0.76324 ------------------------------------- Compound 10 oxidized (+1) E(PBE/def2-TZVP-in vacuo) = -1457.802032767 a.u. G_solv(COSMO-RS) = -49.61837553 kcal.mol-1 -RTlnQ+ZPVE (chemical potential - gas phase) = 1000.39 kJ.mol-1 58 c 4.17680 1.10977 0.28638 c 3.26996 0.05862 -0.01542 c 3.78688 -1.24538 -0.24973 c 5.16279 -1.47911 -0.20153 c 6.05121 -0.42664 0.08592 c 5.55194 0.86438 0.33360 c 1.84385 0.29117 -0.07320 o 1.03723 -0.79760 0.01821 c -0.28660 -0.43705 -0.04383 c -0.34494 0.98073 -0.19488 c 1.02485 1.44350 -0.22467 c -1.40317 1.91704 -0.31775 c -1.09073 3.26318 -0.48641 c 0.25763 3.71072 -0.55113 c 1.31623 2.81803 -0.42590 c -1.23777 -1.49745 0.06078 c -2.64621 -1.27453 -0.03409 c -3.54745 -2.31883 0.07210 c -3.10752 -3.66497 0.27958 c -1.69910 -3.88785 0.37473 c -0.79786 -2.84355 0.26856 c -4.05866 -4.72551 0.38317 c -4.00026 -6.14336 0.53348 c -5.37001 -6.60636 0.56159 c -6.18903 -5.45403 0.41020 o -5.38248 -4.36509 0.32030 c -2.94201 -7.07967 0.65635 c -3.25443 -8.42606 0.82302 c -4.60278 -8.87385 0.88604 c -5.66139 -7.98114 0.76109 c -7.61512 -5.22167 0.35108 c -8.13249 -3.91792 0.58580 c -9.50835 -3.68427 0.53585 c -10.39626 -4.73657 0.24620 c -9.89654 -6.02738 -0.00164 c -8.52145 -6.27270 0.04733 h -2.45495 1.60622 -0.28508 h -1.90439 3.99730 -0.58342 h 0.46314 4.77963 -0.70954 h 2.35185 3.17415 -0.50200 h -3.03504 -0.26376 -0.20543 h 0.27793 -3.04648 0.35529 h -4.62326 -2.11586 -0.01437 h -1.31027 -4.89860 0.54616 h 3.09435 -2.06452 -0.48905 h 3.79993 2.11236 0.52720 h 5.55123 -2.49006 -0.39468 h 6.24279 1.68483 0.57800 h 7.13480 -0.61444 0.12271 h -9.89717 -2.67355 0.72942 h -7.44037 -3.09892 0.82682 h -11.47979 -4.54876 0.20771 h -10.58699 -6.84773 -0.24751 h -8.14417 -7.27509 -0.19360 h -6.69703 -8.33743 0.83616 h -4.80829 -9.94301 1.04281 h -1.89025 -6.76864 0.62530 h -2.44075 -9.16021 0.91969 ------------------------------------- ===================================== -------------------------------------