Published April 29, 2026
| Version v1.0
Dataset
Open
JECVAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of JECVAR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.7b00620 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.823 |
| E(S2) SA-CASSCF / eV | 4.28 |
| E(T1) SA-CASSCF / eV | 1.541 |
| E(T2) SA-CASSCF / eV | 2.743 |
| f(S1) SA-CASSCF | 2.02e-05 |
| f(S2) SA-CASSCF | 0.096279409 |
| E(S1) SC-NEVPT2 / eV | 3.635 |
| E(S2) SC-NEVPT2 / eV | 3.742 |
| E(T1) SC-NEVPT2 / eV | 2.116 |
| E(T2) SC-NEVPT2 / eV | 3.498 |
| f(S1) SC-NEVPT2 | 2.6e-05 |
| f(S2) SC-NEVPT2 | 0.084166944 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JECVAR |
| SMILES | CCCCC=CN+ (O- )=C1C(=O)Nc2ccc(OC(F)(F)F)cc12 |
| InChI | InChI=1S/C15H15F3N2O3/c1-2-3-4-5-8-20(22)13-11-9-10(23-15(16,17)18)6-7-12(11)19-14(13)21/h5-9H,2-4H2,1H3,(H,19,21) |
| Molecular Formula | C15 H15 F3 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JECVAR&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* |