Published April 29, 2026
| Version v1.0
Dataset
Open
VAQQAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of VAQQAH. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2011.12.082 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.673 |
| E(S2) SA-CASSCF / eV | 4.891 |
| E(T1) SA-CASSCF / eV | 2.695 |
| E(T2) SA-CASSCF / eV | 3.559 |
| f(S1) SA-CASSCF | 0.081820589 |
| f(S2) SA-CASSCF | 0.849641578 |
| E(S1) SC-NEVPT2 / eV | 3.05 |
| E(S2) SC-NEVPT2 / eV | 3.768 |
| E(T1) SC-NEVPT2 / eV | 2.419 |
| E(T2) SC-NEVPT2 / eV | 3.287 |
| f(S1) SC-NEVPT2 | 0.065979357 |
| f(S2) SC-NEVPT2 | 0.529829612 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VAQQAH |
| SMILES | O=C1C=C2C=CC34CC(c5ccccc35)c3ccc5ccc6ccc1c1c6c5c3c4c21 |
| InChI | InChI=1S/C30H16O/c31-23-13-17-11-12-30-14-21(18-3-1-2-4-22(18)30)19-9-7-16-6-5-15-8-10-20(23)27-24(15)25(16)28(19)29(30)26(17)27/h1-13,21H,14H2 |
| Molecular Formula | C30 H16 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VAQQAH&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* |