Published April 29, 2026
| Version v1.0
Dataset
Open
WINWOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of WINWOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270194010346 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.779 |
| E(S2) SA-CASSCF / eV | 6.655 |
| E(T1) SA-CASSCF / eV | 4.052 |
| E(T2) SA-CASSCF / eV | 4.553 |
| f(S1) SA-CASSCF | 0.334708805 |
| f(S2) SA-CASSCF | 0.30682104 |
| E(S1) SC-NEVPT2 / eV | 4.426 |
| E(S2) SC-NEVPT2 / eV | 4.727 |
| E(T1) SC-NEVPT2 / eV | 3.792 |
| E(T2) SC-NEVPT2 / eV | 4.105 |
| f(S1) SC-NEVPT2 | 0.273758685 |
| f(S2) SC-NEVPT2 | 0.204039942 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WINWOF |
| SMILES | CC(C)NC(=NC#N)N- S(=O)(=O)c1cnH+ ccc1Nc1cccc(C)c1 |
| InChI | InChI=1S/C17H19N6O2S/c1-12(2)21-17(20-11-18)23-26(24,25)16-10-19-8-7-15(16)22-14-6-4-5-13(3)9-14/h4-10,12H,1-3H3,(H2-,19,20,21,22,23)/q-1/p+1 |
| Molecular Formula | C17 H20 N6 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WINWOF&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* |