Published April 29, 2026
| Version v1.0
Dataset
Open
FAGQOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAGQOV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201001531 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.99 |
| E(S2) SA-CASSCF / eV | 7.824 |
| E(T1) SA-CASSCF / eV | 5.04 |
| E(T2) SA-CASSCF / eV | 5.428 |
| f(S1) SA-CASSCF | 0.093201673 |
| f(S2) SA-CASSCF | 0.029986055 |
| E(S1) SC-NEVPT2 / eV | 6.705 |
| E(S2) SC-NEVPT2 / eV | 7.091 |
| E(T1) SC-NEVPT2 / eV | 5.228 |
| E(T2) SC-NEVPT2 / eV | 5.342 |
| f(S1) SC-NEVPT2 | 0.089400182 |
| f(S2) SC-NEVPT2 | 0.027178287 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAGQOV |
| SMILES | CN+ 1=CN(CS(=O)(=O)O- )C=C1 |
| InChI | InChI=1S/C5H8N2O3S/c1-6-2-3-7(4-6)5-11(8,9)10/h2-4H,5H2,1H3 |
| Molecular Formula | C5 H8 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAGQOV&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* |