Published April 29, 2026
| Version v1.0
Dataset
Open
WOKMUG01
Description
Excited state energies, ORCA output file and optimised ground state geometry of WOKMUG01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.201402350 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.15 |
| E(S2) SA-CASSCF / eV | 4.998 |
| E(T1) SA-CASSCF / eV | 3.682 |
| E(T2) SA-CASSCF / eV | 3.851 |
| f(S1) SA-CASSCF | 0.001518188 |
| f(S2) SA-CASSCF | 0.021987966 |
| E(S1) SC-NEVPT2 / eV | 2.549 |
| E(S2) SC-NEVPT2 / eV | 3.832 |
| E(T1) SC-NEVPT2 / eV | 2.681 |
| E(T2) SC-NEVPT2 / eV | 3.169 |
| f(S1) SC-NEVPT2 | 0.000932384 |
| f(S2) SC-NEVPT2 | 0.016857991 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WOKMUG01 |
| SMILES | C1COC2SC3=C(SC2O1)SC(S3)=C1SC2=C(OCCO2)S1 |
| InChI | InChI=1S/C12H10O4S6/c1-2-14-6-5(13-1)17-9(18-6)12-21-10-11(22-12)20-8-7(19-10)15-3-4-16-8/h7-8H,1-4H2 |
| Molecular Formula | C12 H10 O4 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WOKMUG01&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* |