Published April 29, 2026
| Version v1.0
Dataset
Open
GUVVAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of GUVVAW. Full dataset available here: BenchmarkSet1500.csv.
Files
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(43.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989015017454 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.233 |
| E(S2) SA-CASSCF / eV | 7.571 |
| E(T1) SA-CASSCF / eV | 3.173 |
| E(T2) SA-CASSCF / eV | 4.519 |
| f(S1) SA-CASSCF | 0.653861373 |
| f(S2) SA-CASSCF | 0.00957744 |
| E(S1) SC-NEVPT2 / eV | 3.828 |
| E(S2) SC-NEVPT2 / eV | 7.542 |
| E(T1) SC-NEVPT2 / eV | 3.12 |
| E(T2) SC-NEVPT2 / eV | 4.43 |
| f(S1) SC-NEVPT2 | 0.401529709 |
| f(S2) SC-NEVPT2 | 0.009540357 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GUVVAW |
| SMILES | COC(=O)C=C1SC(=NN=C2CCCC2)N(C1=O)c1ccccc1 |
| InChI | InChI=1S/C17H17N3O3S/c1-23-15(21)11-14-16(22)20(13-9-3-2-4-10-13)17(24-14)19-18-12-7-5-6-8-12/h2-4,9-11H,5-8H2,1H3 |
| Molecular Formula | C17 H17 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GUVVAW&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* |