Published April 29, 2026
| Version v1.0
Dataset
Open
SSOXAM02
Description
Excited state energies, ORCA output file and optimised ground state geometry of SSOXAM02. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(3.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc1jm42c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.919 |
| E(S2) SA-CASSCF / eV | 3.525 |
| E(T1) SA-CASSCF / eV | 2.776 |
| E(T2) SA-CASSCF / eV | 2.824 |
| f(S1) SA-CASSCF | 1.58e-06 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.484 |
| E(S2) SC-NEVPT2 / eV | 3.282 |
| E(T1) SC-NEVPT2 / eV | 2.367 |
| E(T2) SC-NEVPT2 / eV | 2.919 |
| f(S1) SC-NEVPT2 | 1.34e-06 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SSOXAM02 |
| SMILES | NC(=S)C(N)=S |
| InChI | InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) |
| Molecular Formula | C2 H4 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SSOXAM02&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* |