Published April 29, 2026
| Version v1.0
Dataset
Open
WOGHAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of WOGHAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2014.05.042 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.839 |
| E(S2) SA-CASSCF / eV | 6.287 |
| E(T1) SA-CASSCF / eV | 3.575 |
| E(T2) SA-CASSCF / eV | 4.619 |
| f(S1) SA-CASSCF | 0.313213574 |
| f(S2) SA-CASSCF | 0.18181847 |
| E(S1) SC-NEVPT2 / eV | 4.848 |
| E(S2) SC-NEVPT2 / eV | 5.118 |
| E(T1) SC-NEVPT2 / eV | 3.374 |
| E(T2) SC-NEVPT2 / eV | 4.559 |
| f(S1) SC-NEVPT2 | 0.274549882 |
| f(S2) SC-NEVPT2 | 0.140185866 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WOGHAD |
| SMILES | CN1C(=O)CSC1=NN=C(N)c1cnccn1 |
| InChI | InChI=1S/C9H10N6OS/c1-15-7(16)5-17-9(15)14-13-8(10)6-4-11-2-3-12-6/h2-4H,5H2,1H3,(H2,10,13) |
| Molecular Formula | C9 H10 N6 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WOGHAD&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* |