Published April 29, 2026
| Version v1.0
Dataset
Open
VOQVIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of VOQVIH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809011301 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.085 |
| E(S2) SA-CASSCF / eV | 5.851 |
| E(T1) SA-CASSCF / eV | 2.947 |
| E(T2) SA-CASSCF / eV | 3.147 |
| f(S1) SA-CASSCF | 3.51e-06 |
| f(S2) SA-CASSCF | 0.844797841 |
| E(S1) SC-NEVPT2 / eV | 3.156 |
| E(S2) SC-NEVPT2 / eV | 4.202 |
| E(T1) SC-NEVPT2 / eV | 3.048 |
| E(T2) SC-NEVPT2 / eV | 3.336 |
| f(S1) SC-NEVPT2 | 3.6e-06 |
| f(S2) SC-NEVPT2 | 0.606717511 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VOQVIH |
| SMILES | O=C(NC(=S)Nc1ccccn1)C1=CC=CO1 |
| InChI | InChI=1S/C11H9N3O2S/c15-10(8-4-3-7-16-8)14-11(17)13-9-5-1-2-6-12-9/h1-7H,(H2,12,13,14,15,17) |
| Molecular Formula | C11 H9 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VOQVIH&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* |