Published April 29, 2026
| Version v1.0
Dataset
Open
FOBVEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOBVEY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(13.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S160053680500293X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.889 |
| E(S2) SA-CASSCF / eV | 7.66 |
| E(T1) SA-CASSCF / eV | 3.846 |
| E(T2) SA-CASSCF / eV | 4.734 |
| f(S1) SA-CASSCF | 0.012938263 |
| f(S2) SA-CASSCF | 0.013917853 |
| E(S1) SC-NEVPT2 / eV | 5.175 |
| E(S2) SC-NEVPT2 / eV | 6.48 |
| E(T1) SC-NEVPT2 / eV | 4.364 |
| E(T2) SC-NEVPT2 / eV | 4.598 |
| f(S1) SC-NEVPT2 | 0.01369512 |
| f(S2) SC-NEVPT2 | 0.011774264 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOBVEY |
| SMILES | NH3+ c1cc(ccc1OC)S(=O)(=O)O- |
| InChI | InChI=1S/C7H9NO4S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) |
| Molecular Formula | C7 H9 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOBVEY&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* |