Published April 29, 2026
| Version v1.0
Dataset
Open
WENVER
Description
Excited state energies, ORCA output file and optimised ground state geometry of WENVER. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806037470 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.918 |
| E(S2) SA-CASSCF / eV | 6.628 |
| E(T1) SA-CASSCF / eV | 3.406 |
| E(T2) SA-CASSCF / eV | 3.976 |
| f(S1) SA-CASSCF | 1.697451621 |
| f(S2) SA-CASSCF | 0.00331569 |
| E(S1) SC-NEVPT2 / eV | 3.327 |
| E(S2) SC-NEVPT2 / eV | 5.594 |
| E(T1) SC-NEVPT2 / eV | 3.2 |
| E(T2) SC-NEVPT2 / eV | 3.868 |
| f(S1) SC-NEVPT2 | 0.954167943 |
| f(S2) SC-NEVPT2 | 0.002798472 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WENVER |
| SMILES | COc1cc(ccc1OS(=O)(=O)c1ccc(C)cc1)C=NNc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C21H19N3O6S/c1-15-3-10-19(11-4-15)31(27,28)30-20-12-5-16(13-21(20)29-2)14-22-23-17-6-8-18(9-7-17)24(25)26/h3-14,23H,1-2H3 |
| Molecular Formula | C21 H19 N3 O6 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WENVER&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* |