Published April 29, 2026
| Version v1.0
Dataset
Open
WOVCUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of WOVCUF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1099-0690(200101)2001:1<73::AID-EJOC73>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.592 |
| E(S2) SA-CASSCF / eV | 6.484 |
| E(T1) SA-CASSCF / eV | 3.655 |
| E(T2) SA-CASSCF / eV | 3.674 |
| f(S1) SA-CASSCF | 0.001514176 |
| f(S2) SA-CASSCF | 0.04874504 |
| E(S1) SC-NEVPT2 / eV | 3.304 |
| E(S2) SC-NEVPT2 / eV | 4.609 |
| E(T1) SC-NEVPT2 / eV | 3.202 |
| E(T2) SC-NEVPT2 / eV | 3.521 |
| f(S1) SC-NEVPT2 | 0.001089698 |
| f(S2) SC-NEVPT2 | 0.034649424 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WOVCUF |
| SMILES | CC1=C(C)SC(S1)=C1SC(=C(S1)c1ccncc1)C |
| InChI | InChI=1S/C14H13NS4/c1-8-9(2)17-13(16-8)14-18-10(3)12(19-14)11-4-6-15-7-5-11/h4-7H,1-3H3 |
| Molecular Formula | C14 H13 N1 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WOVCUF&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* |