Published April 29, 2026
| Version v1.0
Dataset
Open
VIYBOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of VIYBOU. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19911240613 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.113 |
| E(S2) SA-CASSCF / eV | 1.504 |
| E(T1) SA-CASSCF / eV | 1.033 |
| E(T2) SA-CASSCF / eV | 1.384 |
| f(S1) SA-CASSCF | 0.000314305 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 1.253 |
| E(S2) SC-NEVPT2 / eV | 1.678 |
| E(T1) SC-NEVPT2 / eV | 1.183 |
| E(T2) SC-NEVPT2 / eV | 1.561 |
| f(S1) SC-NEVPT2 | 0.000354033 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VIYBOU |
| SMILES | S=C1C(C(=S)C1=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C30H20S2/c31-29-27(25(21-13-5-1-6-14-21)22-15-7-2-8-16-22)30(32)28(29)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H |
| Molecular Formula | C30 H20 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIYBOU&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* |