Published April 29, 2026
| Version v1.0
Dataset
Open
FEVVOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEVVOU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(10.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a5a9eb3bdd10c4d6ee6abe3b5ffa6296
|
10.3 MB | Download |
|
md5:3562a6cfeff77ee6ee41688380d54782
|
941 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1515/hc-2017-0177 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.985 |
| E(S2) SA-CASSCF / eV | 6.054 |
| E(T1) SA-CASSCF / eV | 4.448 |
| E(T2) SA-CASSCF / eV | 5.293 |
| f(S1) SA-CASSCF | 0.000682461 |
| f(S2) SA-CASSCF | 0.006676407 |
| E(S1) SC-NEVPT2 / eV | 4.752 |
| E(S2) SC-NEVPT2 / eV | 5.204 |
| E(T1) SC-NEVPT2 / eV | 4.354 |
| E(T2) SC-NEVPT2 / eV | 4.567 |
| f(S1) SC-NEVPT2 | 0.000650644 |
| f(S2) SC-NEVPT2 | 0.005739371 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEVVOU |
| SMILES | O=S(=O)(O- )SCC1=NH+ CCN1 |
| InChI | InChI=1S/C4H8N2O3S2/c7-11(8,9)10-3-4-5-1-2-6-4/h1-3H2,(H,5,6)(H,7,8,9) |
| Molecular Formula | C4 H8 N2 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEVVOU&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* |