Published April 29, 2026
| Version v1.0
Dataset
Open
NIGVAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIGVAB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jhet.5570430534 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.471 |
| E(S2) SA-CASSCF / eV | 6.388 |
| E(T1) SA-CASSCF / eV | 3.559 |
| E(T2) SA-CASSCF / eV | 3.608 |
| f(S1) SA-CASSCF | 0.001126701 |
| f(S2) SA-CASSCF | 0.052992566 |
| E(S1) SC-NEVPT2 / eV | 2.85 |
| E(S2) SC-NEVPT2 / eV | 4.706 |
| E(T1) SC-NEVPT2 / eV | 3.415 |
| E(T2) SC-NEVPT2 / eV | 3.609 |
| f(S1) SC-NEVPT2 | 0.000586962 |
| f(S2) SC-NEVPT2 | 0.039042439 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIGVAB |
| SMILES | C1COCCSC2=C(SCCO1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C14H16O2S8/c1-2-16-4-6-18-10-9(17-5-3-15-1)21-13(22-10)14-23-11-12(24-14)20-8-7-19-11/h1-8H2 |
| Molecular Formula | C14 H16 O2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIGVAB&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* |