Published April 29, 2026
| Version v1.0
Dataset
Open
OLISUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of OLISUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(5.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b303096b (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.852 |
| E(S2) SA-CASSCF / eV | 6.305 |
| E(T1) SA-CASSCF / eV | 4.788 |
| E(T2) SA-CASSCF / eV | 5.037 |
| f(S1) SA-CASSCF | 0.000353159 |
| f(S2) SA-CASSCF | 0.195177046 |
| E(S1) SC-NEVPT2 / eV | 3.763 |
| E(S2) SC-NEVPT2 / eV | 5.887 |
| E(T1) SC-NEVPT2 / eV | 3.762 |
| E(T2) SC-NEVPT2 / eV | 4.608 |
| f(S1) SC-NEVPT2 | 0.000227121 |
| f(S2) SC-NEVPT2 | 0.182232794 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OLISUX |
| SMILES | O=S(=O)(O- )C1=CNNH+ =C1 |
| InChI | InChI=1S/C3H4N2O3S/c6-9(7,8)3-1-4-5-2-3/h1-2H,(H,4,5)(H,6,7,8) |
| Molecular Formula | C3 H4 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OLISUX&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* |