Published April 29, 2026
| Version v1.0
Dataset
Open
WITVOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of WITVOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1134/1.171173 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.505 |
| E(S2) SA-CASSCF / eV | 5.871 |
| E(T1) SA-CASSCF / eV | 3.227 |
| E(T2) SA-CASSCF / eV | 4.522 |
| f(S1) SA-CASSCF | 0.002960503 |
| f(S2) SA-CASSCF | 0.634179372 |
| E(S1) SC-NEVPT2 / eV | 4.279 |
| E(S2) SC-NEVPT2 / eV | 4.706 |
| E(T1) SC-NEVPT2 / eV | 3.437 |
| E(T2) SC-NEVPT2 / eV | 4.45 |
| f(S1) SC-NEVPT2 | 0.003092497 |
| f(S2) SC-NEVPT2 | 0.462243906 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WITVOK |
| SMILES | CC(C)CC(=O)C(=Cc1ccc(cc1)N(C)C)N1C=NC=N1 |
| InChI | InChI=1S/C17H22N4O/c1-13(2)9-17(22)16(21-12-18-11-19-21)10-14-5-7-15(8-6-14)20(3)4/h5-8,10-13H,9H2,1-4H3 |
| Molecular Formula | C17 H22 N4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WITVOK&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* |