Published April 29, 2026
| Version v1.0
Dataset
Open
WICLIG
Description
Excited state energies, ORCA output file and optimised ground state geometry of WICLIG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2018.05.059 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.208 |
| E(S2) SA-CASSCF / eV | 5.688 |
| E(T1) SA-CASSCF / eV | 3.014 |
| E(T2) SA-CASSCF / eV | 3.263 |
| f(S1) SA-CASSCF | 0.000108543 |
| f(S2) SA-CASSCF | 0.549422825 |
| E(S1) SC-NEVPT2 / eV | 3.093 |
| E(S2) SC-NEVPT2 / eV | 4.729 |
| E(T1) SC-NEVPT2 / eV | 2.949 |
| E(T2) SC-NEVPT2 / eV | 3.281 |
| f(S1) SC-NEVPT2 | 0.000104673 |
| f(S2) SC-NEVPT2 | 0.456822242 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WICLIG |
| SMILES | COc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(CCl)cc2)n1 |
| InChI | InChI=1S/C14H12Cl2N4O2S/c1-22-11-6-10(16)17-13(18-11)20-14(23)19-12(21)9-4-2-8(7-15)3-5-9/h2-6H,7H2,1H3,(H2,17,18,19,20,21,23) |
| Molecular Formula | C14 H12 Cl2 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WICLIG&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* |