Published April 29, 2026
| Version v1.0
Dataset
Open
OPAVAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of OPAVAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jhet.510 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.067 |
| E(S2) SA-CASSCF / eV | 5.837 |
| E(T1) SA-CASSCF / eV | 2.909 |
| E(T2) SA-CASSCF / eV | 3.19 |
| f(S1) SA-CASSCF | 2.25e-05 |
| f(S2) SA-CASSCF | 0.553695329 |
| E(S1) SC-NEVPT2 / eV | 3.057 |
| E(S2) SC-NEVPT2 / eV | 4.484 |
| E(T1) SC-NEVPT2 / eV | 2.939 |
| E(T2) SC-NEVPT2 / eV | 3.286 |
| f(S1) SC-NEVPT2 | 2.24e-05 |
| f(S2) SC-NEVPT2 | 0.425358515 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OPAVAD |
| SMILES | Cc1cc(C)nc(NC(=S)NC(=O)C2=CC=CS2)n1 |
| InChI | InChI=1S/C12H12N4OS2/c1-7-6-8(2)14-11(13-7)16-12(18)15-10(17)9-4-3-5-19-9/h3-6H,1-2H3,(H2,13,14,15,16,17,18) |
| Molecular Formula | C12 H12 N4 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OPAVAD&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* |