Published April 29, 2026
| Version v1.0
Dataset
Open
VABNAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of VABNAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6CC00237D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.865 |
| E(S2) SA-CASSCF / eV | 4.512 |
| E(T1) SA-CASSCF / eV | 1.86 |
| E(T2) SA-CASSCF / eV | 3.431 |
| f(S1) SA-CASSCF | 0.630908371 |
| f(S2) SA-CASSCF | 0.648740848 |
| E(S1) SC-NEVPT2 / eV | 2.339 |
| E(S2) SC-NEVPT2 / eV | 3.198 |
| E(T1) SC-NEVPT2 / eV | 1.423 |
| E(T2) SC-NEVPT2 / eV | 2.824 |
| f(S1) SC-NEVPT2 | 0.38187517 |
| f(S2) SC-NEVPT2 | 0.459883449 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VABNAQ |
| SMILES | COc1ccc2cc3c(OC4=CC5=CC(=O)C=CC5=CC4=C3c3c(F)cccc3F)cc2c1 |
| InChI | InChI=1S/C28H16F2O3/c1-32-20-8-6-16-12-22-26(14-18(16)10-20)33-25-13-17-9-19(31)7-5-15(17)11-21(25)27(22)28-23(29)3-2-4-24(28)30/h2-14H,1H3 |
| Molecular Formula | C28 H16 F2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VABNAQ&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* |