Published April 29, 2026
| Version v1.0
Dataset
Open
VEBGOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEBGOA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(23.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.201200184 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.017 |
| E(S2) SA-CASSCF / eV | 7.938 |
| E(T1) SA-CASSCF / eV | 3.908 |
| E(T2) SA-CASSCF / eV | 4.937 |
| f(S1) SA-CASSCF | 0.005542515 |
| f(S2) SA-CASSCF | 0.085109738 |
| E(S1) SC-NEVPT2 / eV | 5.223 |
| E(S2) SC-NEVPT2 / eV | 6.647 |
| E(T1) SC-NEVPT2 / eV | 4.339 |
| E(T2) SC-NEVPT2 / eV | 4.819 |
| f(S1) SC-NEVPT2 | 0.00577034 |
| f(S2) SC-NEVPT2 | 0.071266384 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEBGOA |
| SMILES | CN+ (C)(CC(=O)O- )Cc1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C11H10F5NO2/c1-17(2,4-6(18)19)3-5-7(12)9(14)11(16)10(15)8(5)13/h3-4H2,1-2H3 |
| Molecular Formula | C11 H10 F5 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEBGOA&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* |