Published April 29, 2026
| Version v1.0
Dataset
Open
WANRUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of WANRUA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(57.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0031-1289722 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.329 |
| E(S2) SA-CASSCF / eV | 5.98 |
| E(T1) SA-CASSCF / eV | 3.162 |
| E(T2) SA-CASSCF / eV | 4.349 |
| f(S1) SA-CASSCF | 0.035508165 |
| f(S2) SA-CASSCF | 0.900387101 |
| E(S1) SC-NEVPT2 / eV | 3.419 |
| E(S2) SC-NEVPT2 / eV | 4.589 |
| E(T1) SC-NEVPT2 / eV | 3.029 |
| E(T2) SC-NEVPT2 / eV | 4.05 |
| f(S1) SC-NEVPT2 | 0.030575638 |
| f(S2) SC-NEVPT2 | 0.514745747 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WANRUA |
| SMILES | CCc1ccc(cc1)C=C1SC(=Nc2ccc(OC)cc2)c2ccccc12 |
| InChI | InChI=1S/C24H21NOS/c1-3-17-8-10-18(11-9-17)16-23-21-6-4-5-7-22(21)24(27-23)25-19-12-14-20(26-2)15-13-19/h4-16H,3H2,1-2H3 |
| Molecular Formula | C24 H21 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WANRUA&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* |