Published April 29, 2026
| Version v1.0
Dataset
Open
VEZWAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEZWAY. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0223-5234(90)90182-3 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.86 |
| E(S2) SA-CASSCF / eV | 5.536 |
| E(T1) SA-CASSCF / eV | 3.269 |
| E(T2) SA-CASSCF / eV | 3.742 |
| f(S1) SA-CASSCF | 2.19e-05 |
| f(S2) SA-CASSCF | 0.916374906 |
| E(S1) SC-NEVPT2 / eV | 4.004 |
| E(S2) SC-NEVPT2 / eV | 4.2 |
| E(T1) SC-NEVPT2 / eV | 3.193 |
| E(T2) SC-NEVPT2 / eV | 3.938 |
| f(S1) SC-NEVPT2 | 2.27e-05 |
| f(S2) SC-NEVPT2 | 0.695216546 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEZWAY |
| SMILES | Cc1ccc(cc1)C=CC(C)=NNC(N)=S |
| InChI | InChI=1S/C12H15N3S/c1-9-3-6-11(7-4-9)8-5-10(2)14-15-12(13)16/h3-8H,1-2H3,(H3,13,15,16) |
| Molecular Formula | C12 H15 N3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEZWAY&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* |