Published April 29, 2026
| Version v1.0
Dataset
Open
CHOLSL10
Description
Excited state energies, ORCA output file and optimised ground state geometry of CHOLSL10. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740878006561 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 7.089 |
| E(S2) SA-CASSCF / eV | 7.524 |
| E(T1) SA-CASSCF / eV | 7.077 |
| E(T2) SA-CASSCF / eV | 7.492 |
| f(S1) SA-CASSCF | 0.002027764 |
| f(S2) SA-CASSCF | 0.035085405 |
| E(S1) SC-NEVPT2 / eV | 7.19 |
| E(S2) SC-NEVPT2 / eV | 7.941 |
| E(T1) SC-NEVPT2 / eV | 7.18 |
| E(T2) SC-NEVPT2 / eV | 7.907 |
| f(S1) SC-NEVPT2 | 0.002056457 |
| f(S2) SC-NEVPT2 | 0.037029445 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CHOLSL10 |
| SMILES | CN+ (C)(C)CCOS(=O)(=O)O- |
| InChI | InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3 |
| Molecular Formula | C5 H13 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CHOLSL10&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* |