Published April 29, 2026
| Version v1.0
Dataset
Open
ZESGOW
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZESGOW. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jafc.7b05491 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.189 |
| E(S2) SA-CASSCF / eV | 5.482 |
| E(T1) SA-CASSCF / eV | 2.767 |
| E(T2) SA-CASSCF / eV | 3.861 |
| f(S1) SA-CASSCF | 0.187361022 |
| f(S2) SA-CASSCF | 0.00154363 |
| E(S1) SC-NEVPT2 / eV | 4.782 |
| E(S2) SC-NEVPT2 / eV | 5.082 |
| E(T1) SC-NEVPT2 / eV | 2.711 |
| E(T2) SC-NEVPT2 / eV | 3.866 |
| f(S1) SC-NEVPT2 | 0.172658215 |
| f(S2) SC-NEVPT2 | 0.001431013 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZESGOW |
| SMILES | CCOC1=C(C(C)=O)C(=O)SC1=Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C15H13NO5S/c1-3-21-14-12(22-15(18)13(14)9(2)17)8-10-4-6-11(7-5-10)16(19)20/h4-8H,3H2,1-2H3 |
| Molecular Formula | C15 H13 N1 O5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZESGOW&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* |