Published April 29, 2026
| Version v1.0
Dataset
Open
OGAVEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of OGAVEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11172-012-0208-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.434 |
| E(S2) SA-CASSCF / eV | 5.22 |
| E(T1) SA-CASSCF / eV | 3.193 |
| E(T2) SA-CASSCF / eV | 3.982 |
| f(S1) SA-CASSCF | 2.06e-07 |
| f(S2) SA-CASSCF | 0.717052128 |
| E(S1) SC-NEVPT2 / eV | 3.551 |
| E(S2) SC-NEVPT2 / eV | 3.771 |
| E(T1) SC-NEVPT2 / eV | 2.823 |
| E(T2) SC-NEVPT2 / eV | 3.272 |
| f(S1) SC-NEVPT2 | 1.65e-07 |
| f(S2) SC-NEVPT2 | 0.517950088 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OGAVEZ |
| SMILES | CC1(C)SC(=NC1=Cc1ccc(cc1)N(=O)=O)N |
| InChI | InChI=1S/C12H13N3O2S/c1-12(2)10(14-11(13)18-12)7-8-3-5-9(6-4-8)15(16)17/h3-7H,1-2H3,(H2,13,14) |
| Molecular Formula | C12 H13 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OGAVEZ&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* |