Published April 29, 2026
| Version v1.0
Dataset
Open
VIPKOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of VIPKOV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b704009a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.062 |
| E(S2) SA-CASSCF / eV | 5.517 |
| E(T1) SA-CASSCF / eV | 2.857 |
| E(T2) SA-CASSCF / eV | 3.587 |
| f(S1) SA-CASSCF | 1.871138761 |
| f(S2) SA-CASSCF | 0.016696054 |
| E(S1) SC-NEVPT2 / eV | 3.435 |
| E(S2) SC-NEVPT2 / eV | 4.45 |
| E(T1) SC-NEVPT2 / eV | 2.48 |
| E(T2) SC-NEVPT2 / eV | 3.251 |
| f(S1) SC-NEVPT2 | 1.269744098 |
| f(S2) SC-NEVPT2 | 0.013467683 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VIPKOV |
| SMILES | BrC1=CC=C(S1)C=NN=CC1=CC=C(Br)S1 |
| InChI | InChI=1S/C10H6Br2N2S2/c11-9-3-1-7(15-9)5-13-14-6-8-2-4-10(12)16-8/h1-6H |
| Molecular Formula | C10 H6 Br2 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIPKOV&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* |