Published April 29, 2026
| Version v1.0
Dataset
Open
FEGVAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEGVAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S010827018709615X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.644 |
| E(S2) SA-CASSCF / eV | 7.18 |
| E(T1) SA-CASSCF / eV | 3.651 |
| E(T2) SA-CASSCF / eV | 4.551 |
| f(S1) SA-CASSCF | 0.01173491 |
| f(S2) SA-CASSCF | 0.076929819 |
| E(S1) SC-NEVPT2 / eV | 4.887 |
| E(S2) SC-NEVPT2 / eV | 5.819 |
| E(T1) SC-NEVPT2 / eV | 4.132 |
| E(T2) SC-NEVPT2 / eV | 4.392 |
| f(S1) SC-NEVPT2 | 0.01234806 |
| f(S2) SC-NEVPT2 | 0.062344498 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEGVAO |
| SMILES | CNH2+ CCc1ccc(O)c(OS(=O)(=O)O- )c1 |
| InChI | InChI=1S/C9H13NO5S/c1-10-5-4-7-2-3-8(11)9(6-7)15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H,12,13,14) |
| Molecular Formula | C9 H13 N1 O5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEGVAO&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* |