Published April 29, 2026
| Version v1.0
Dataset
Open
PUKVEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUKVEY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.ica.2015.07.043 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.619 |
| E(S2) SA-CASSCF / eV | 4.835 |
| E(T1) SA-CASSCF / eV | 2.568 |
| E(T2) SA-CASSCF / eV | 3.9 |
| f(S1) SA-CASSCF | 0.753711792 |
| f(S2) SA-CASSCF | 0.372894203 |
| E(S1) SC-NEVPT2 / eV | 3.366 |
| E(S2) SC-NEVPT2 / eV | 3.766 |
| E(T1) SC-NEVPT2 / eV | 2.307 |
| E(T2) SC-NEVPT2 / eV | 3.405 |
| f(S1) SC-NEVPT2 | 0.54915322 |
| f(S2) SC-NEVPT2 | 0.290475951 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUKVEY |
| SMILES | O=C(C=Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccn1 |
| InChI | InChI=1S/C24H15NO/c26-22(21-6-1-2-15-25-21)14-12-16-7-8-19-10-9-17-4-3-5-18-11-13-20(16)24(19)23(17)18/h1-15H |
| Molecular Formula | C24 H15 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUKVEY&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* |