Published April 29, 2026
| Version v1.0
Dataset
Open
VESYOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of VESYOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.0 MB)
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md5:de8b3b1b5563f82ce4fd2f90e6dd8716
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201201905 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.609 |
| E(S2) SA-CASSCF / eV | 6.102 |
| E(T1) SA-CASSCF / eV | 3.363 |
| E(T2) SA-CASSCF / eV | 3.777 |
| f(S1) SA-CASSCF | 0.233937478 |
| f(S2) SA-CASSCF | 0.002311788 |
| E(S1) SC-NEVPT2 / eV | 3.529 |
| E(S2) SC-NEVPT2 / eV | 5.059 |
| E(T1) SC-NEVPT2 / eV | 3.094 |
| E(T2) SC-NEVPT2 / eV | 3.488 |
| f(S1) SC-NEVPT2 | 0.147196623 |
| f(S2) SC-NEVPT2 | 0.001916549 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VESYOJ |
| SMILES | C(N1C=C(N=N1)C1=CSC(S1)=C1SC=CS1)c1ccccc1 |
| InChI | InChI=1S/C15H11N3S4/c1-2-4-11(5-3-1)8-18-9-12(16-17-18)13-10-21-15(22-13)14-19-6-7-20-14/h1-7,9-10H,8H2 |
| Molecular Formula | C15 H11 N3 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VESYOJ&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* |