Published April 29, 2026
| Version v1.0
Dataset
Open
VENBUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of VENBUO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2414314618000871 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.443 |
| E(S2) SA-CASSCF / eV | 5.921 |
| E(T1) SA-CASSCF / eV | 2.849 |
| E(T2) SA-CASSCF / eV | 4.0 |
| f(S1) SA-CASSCF | 0.605857785 |
| f(S2) SA-CASSCF | 0.525025142 |
| E(S1) SC-NEVPT2 / eV | 4.286 |
| E(S2) SC-NEVPT2 / eV | 4.909 |
| E(T1) SC-NEVPT2 / eV | 2.869 |
| E(T2) SC-NEVPT2 / eV | 3.963 |
| f(S1) SC-NEVPT2 | 0.477059355 |
| f(S2) SC-NEVPT2 | 0.435284434 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VENBUO |
| SMILES | Cc1ccc(cc1)N1N=NC(=C1C)C1=C(C=NNC(N)=S)N2C=CSC2=N1 |
| InChI | InChI=1S/C17H16N8S2/c1-10-3-5-12(6-4-10)25-11(2)14(21-23-25)15-13(9-19-22-16(18)26)24-7-8-27-17(24)20-15/h3-9H,1-2H3,(H3,18,22,26) |
| Molecular Formula | C17 H16 N8 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VENBUO&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* |