Published April 29, 2026
| Version v1.0
Dataset
Open
REQMEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of REQMEH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3NJ41097H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.387 |
| E(S2) SA-CASSCF / eV | 5.275 |
| E(T1) SA-CASSCF / eV | 3.679 |
| E(T2) SA-CASSCF / eV | 4.144 |
| f(S1) SA-CASSCF | 0.063354155 |
| f(S2) SA-CASSCF | 0.188158816 |
| E(S1) SC-NEVPT2 / eV | 2.585 |
| E(S2) SC-NEVPT2 / eV | 3.049 |
| E(T1) SC-NEVPT2 / eV | 2.605 |
| E(T2) SC-NEVPT2 / eV | 2.811 |
| f(S1) SC-NEVPT2 | 0.037333258 |
| f(S2) SC-NEVPT2 | 0.108762931 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | REQMEH |
| SMILES | CC1=C(C)SC(S1)=C1SC(=C(S1)C1=CSC(=O)S1)C |
| InChI | InChI=1S/C12H10OS6/c1-5-6(2)16-10(15-5)11-17-7(3)9(19-11)8-4-14-12(13)18-8/h4H,1-3H3 |
| Molecular Formula | C12 H10 O1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REQMEH&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* |