Published April 29, 2026
| Version v1.0
Dataset
Open
VOQWUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of VOQWUU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809011246 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.526 |
| E(S2) SA-CASSCF / eV | 4.512 |
| E(T1) SA-CASSCF / eV | 3.098 |
| E(T2) SA-CASSCF / eV | 3.425 |
| f(S1) SA-CASSCF | 0.000469228 |
| f(S2) SA-CASSCF | 0.378873669 |
| E(S1) SC-NEVPT2 / eV | 3.37 |
| E(S2) SC-NEVPT2 / eV | 3.803 |
| E(T1) SC-NEVPT2 / eV | 3.195 |
| E(T2) SC-NEVPT2 / eV | 3.31 |
| f(S1) SC-NEVPT2 | 0.000448447 |
| f(S2) SC-NEVPT2 | 0.319382608 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VOQWUU |
| SMILES | OC1=C(C(=O)Oc2ccccc12)C(=S)Nc1ccccc1 |
| InChI | InChI=1S/C16H11NO3S/c18-14-11-8-4-5-9-12(11)20-16(19)13(14)15(21)17-10-6-2-1-3-7-10/h1-9,18H,(H,17,21) |
| Molecular Formula | C16 H11 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VOQWUU&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* |