Published April 29, 2026
| Version v1.0
Dataset
Open
QEVVET
Description
Excited state energies, ORCA output file and optimised ground state geometry of QEVVET. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp064937j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.71 |
| E(S2) SA-CASSCF / eV | 5.207 |
| E(T1) SA-CASSCF / eV | 2.44 |
| E(T2) SA-CASSCF / eV | 3.763 |
| f(S1) SA-CASSCF | 1.228019891 |
| f(S2) SA-CASSCF | 1.034734844 |
| E(S1) SC-NEVPT2 / eV | 3.631 |
| E(S2) SC-NEVPT2 / eV | 4.214 |
| E(T1) SC-NEVPT2 / eV | 2.193 |
| E(T2) SC-NEVPT2 / eV | 3.64 |
| f(S1) SC-NEVPT2 | 0.946836759 |
| f(S2) SC-NEVPT2 | 0.837454335 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QEVVET |
| SMILES | CCCOc1ccc(C=CC=CC=Cc2ccc(cc2)N(=O)=O)cc1 |
| InChI | InChI=1S/C21H21NO3/c1-2-17-25-21-15-11-19(12-16-21)8-6-4-3-5-7-18-9-13-20(14-10-18)22(23)24/h3-16H,2,17H2,1H3 |
| Molecular Formula | C21 H21 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QEVVET&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* |