Published April 29, 2026
| Version v1.0
Dataset
Open
VEMGIG
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEMGIG. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2014.04.036 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.468 |
| E(S2) SA-CASSCF / eV | 4.734 |
| E(T1) SA-CASSCF / eV | 3.759 |
| E(T2) SA-CASSCF / eV | 4.299 |
| f(S1) SA-CASSCF | 0.142610651 |
| f(S2) SA-CASSCF | 0.040099658 |
| E(S1) SC-NEVPT2 / eV | 3.871 |
| E(S2) SC-NEVPT2 / eV | 3.905 |
| E(T1) SC-NEVPT2 / eV | 3.646 |
| E(T2) SC-NEVPT2 / eV | 3.736 |
| f(S1) SC-NEVPT2 | 0.123555886 |
| f(S2) SC-NEVPT2 | 0.033074772 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEMGIG |
| SMILES | Cc1ccc(Sc2c(Sc3ccc(C)cc3)c(Sc3ccc(C)cc3)c(Sc3ccc(C)cc3)c(Sc3ccc(C)cc3)c2Sc2ccc(C)cc2)cc1 |
| InChI | InChI=1S/C48H42S6/c1-31-7-19-37(20-8-31)49-43-44(50-38-21-9-32(2)10-22-38)46(52-40-25-13-34(4)14-26-40)48(54-42-29-17-36(6)18-30-42)47(53-41-27-15-35(5)16-28-41)45(43)51-39-23-11-33(3)12-24-39/h7-30H,1-6H3 |
| Molecular Formula | C48 H42 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEMGIG&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |