Published April 29, 2026
| Version v1.0
Dataset
Open
WANCAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of WANCAP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(47.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270192011077 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.236 |
| E(S2) SA-CASSCF / eV | 6.213 |
| E(T1) SA-CASSCF / eV | 2.525 |
| E(T2) SA-CASSCF / eV | 4.076 |
| f(S1) SA-CASSCF | 0.001306627 |
| f(S2) SA-CASSCF | 0.000837933 |
| E(S1) SC-NEVPT2 / eV | 5.209 |
| E(S2) SC-NEVPT2 / eV | 6.118 |
| E(T1) SC-NEVPT2 / eV | 2.56 |
| E(T2) SC-NEVPT2 / eV | 4.255 |
| f(S1) SC-NEVPT2 | 0.001299799 |
| f(S2) SC-NEVPT2 | 0.000825185 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WANCAP |
| SMILES | CCC12C=CC3=C4SC(=O)C=C4CCC3C1CCC2OC(C)=O |
| InChI | InChI=1S/C19H22O3S/c1-3-19-9-8-14-13(5-4-12-10-17(21)23-18(12)14)15(19)6-7-16(19)22-11(2)20/h8-10,13,15-16H,3-7H2,1-2H3 |
| Molecular Formula | C19 H22 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WANCAP&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* |