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FAIR Data table.c Brevianamide B (3 or 4). ECD and VCD spectra
Systemashort DOIb
aClick on any energy to load a 3D-coordinate model. D3 bA digital repository identifier (DOI), resolved as e.g. http://doi.org/zgm cThis FAIR datatable is assigned the persistent identifier doi:10.6084/m9.figshare.1290772; shortdoi:zhz as recommended in the Joint Declaration of Data Citation Principles
monomer, M062X, ECD:nstates=250, tfe zgz
monomer, MN12L, ECD:nstates=250, tfe zhk
monomer, MN12L, ECD:nstates=250, gas phase zg2
Dimer, MN12L, ECD:nstates=250, tfe zgm
Dimer, MN12L, ECD:nstates=250, gas phase zjb
Dimer, B3LYP, ECD:nstates=250, tfe zgn
Dimer, B3PW91, ECD:nstates=250, tfe zgp
Dimer, B3PW91, ECD:nstates=50, tfe zgq
Dimer, CAM-B3LYP, ECD:nstates=200, tfe zgr
Dimer, ωB97X-D, ECD:nstates=200, tfe zgs
Dimer, ωB97X, ECD:nstates=200, tfe zgv
Dimer, M062X, ECD:nstates=200, tfe zgt
Dimer, MN12L, VCD, tfe zg6
Dimer, SOGGA11X, VCD, tfe zg7
Dimer, M062X, VCD, tfe zg8
Dimer, B3LYP, VCD, tfe zhg
Dimer, B3LYP+D3, VCD, tfe zhj
Dimer, ωB97X-D, VCD, tfe zhm
Dimer, CAM-B3LYP, VCD, tfe zhr
Dimer, CAM-B3LYP+D3, VCD, tfe zhw
Monomer, M062X, VCD, tfe zg3
Monomer, MN12L, VCD, tfe zh2
Monomer, sogga11x, VCD, tfe zhx
Monomer, CAB-B3LYP, VCD, tfe zhb
Monomer, ωB97X-D, VCD, tfe zhc
Monomer, ωB97X, VCD, tfe zhd
Monomer, B3PW91, VCD, tfe zhf
Monomer, B3LYP, VCD, tfe zht
Monomer, B3LYP+D3, VCD, tfe zhs