Published April 29, 2026
| Version v1.0
Dataset
Open
REHMIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of REHMIA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm980616b (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.873 |
| E(S2) SA-CASSCF / eV | 4.608 |
| E(T1) SA-CASSCF / eV | 1.888 |
| E(T2) SA-CASSCF / eV | 3.642 |
| f(S1) SA-CASSCF | 3.35e-06 |
| f(S2) SA-CASSCF | 0.41214702 |
| E(S1) SC-NEVPT2 / eV | 1.967 |
| E(S2) SC-NEVPT2 / eV | 2.44 |
| E(T1) SC-NEVPT2 / eV | 1.472 |
| E(T2) SC-NEVPT2 / eV | 1.82 |
| f(S1) SC-NEVPT2 | 1.7e-06 |
| f(S2) SC-NEVPT2 | 0.218187674 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | REHMIA |
| SMILES | S1SC2=C3SSN=C3C=CC2=N1 |
| InChI | InChI=1S/C6H2N2S4/c1-2-4-6(10-12-8-4)5-3(1)7-11-9-5/h1-2H |
| Molecular Formula | C6 H2 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REHMIA&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* |