Published April 29, 2026
| Version v1.0
Dataset
Open
VETRAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of VETRAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(38.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/ncrs-2017-0046 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.746 |
| E(S2) SA-CASSCF / eV | 5.365 |
| E(T1) SA-CASSCF / eV | 3.188 |
| E(T2) SA-CASSCF / eV | 3.981 |
| f(S1) SA-CASSCF | 1.382021742 |
| f(S2) SA-CASSCF | 0.196942723 |
| E(S1) SC-NEVPT2 / eV | 3.49 |
| E(S2) SC-NEVPT2 / eV | 4.25 |
| E(T1) SC-NEVPT2 / eV | 2.715 |
| E(T2) SC-NEVPT2 / eV | 3.724 |
| f(S1) SC-NEVPT2 | 1.016199825 |
| f(S2) SC-NEVPT2 | 0.15601459 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VETRAQ |
| SMILES | CC(=NO)c1ccc(cc1)N=Cc1c(O)ccc2ccccc12 |
| InChI | InChI=1S/C19H16N2O2/c1-13(21-23)14-6-9-16(10-7-14)20-12-18-17-5-3-2-4-15(17)8-11-19(18)22/h2-12,22-23H,1H3 |
| Molecular Formula | C19 H16 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VETRAQ&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* |