Published April 29, 2026
| Version v1.0
Dataset
Open
TOHHIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOHHIH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270196013686 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.691 |
| E(S2) SA-CASSCF / eV | 4.623 |
| E(T1) SA-CASSCF / eV | 3.127 |
| E(T2) SA-CASSCF / eV | 3.593 |
| f(S1) SA-CASSCF | 1.44e-06 |
| f(S2) SA-CASSCF | 0.261669705 |
| E(S1) SC-NEVPT2 / eV | 3.666 |
| E(S2) SC-NEVPT2 / eV | 4.165 |
| E(T1) SC-NEVPT2 / eV | 3.368 |
| E(T2) SC-NEVPT2 / eV | 3.591 |
| f(S1) SC-NEVPT2 | 1.43e-06 |
| f(S2) SC-NEVPT2 | 0.235746266 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOHHIH |
| SMILES | CN(C)C(=S)C=C(C)O |
| InChI | InChI=1S/C6H11NOS/c1-5(8)4-6(9)7(2)3/h4,8H,1-3H3 |
| Molecular Formula | C6 H11 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOHHIH&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* |