Published April 29, 2026
| Version v1.0
Dataset
Open
DEHMET
Description
Excited state energies, ORCA output file and optimised ground state geometry of DEHMET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00420a016 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.626 |
| E(S2) SA-CASSCF / eV | 4.082 |
| E(T1) SA-CASSCF / eV | 3.486 |
| E(T2) SA-CASSCF / eV | 4.061 |
| f(S1) SA-CASSCF | 0.140183225 |
| f(S2) SA-CASSCF | 0.011021366 |
| E(S1) SC-NEVPT2 / eV | 4.655 |
| E(S2) SC-NEVPT2 / eV | 5.216 |
| E(T1) SC-NEVPT2 / eV | 4.564 |
| E(T2) SC-NEVPT2 / eV | 5.195 |
| f(S1) SC-NEVPT2 | 0.179947787 |
| f(S2) SC-NEVPT2 | 0.014082971 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DEHMET |
| SMILES | CS+ 1CCC(N1)C(=O)O- |
| InChI | InChI=1S/C5H9NO2S/c1-9-3-2-4(6-9)5(7)8/h4,6H,2-3H2,1H3 |
| Molecular Formula | C5 H9 N1 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DEHMET&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* |