Published April 29, 2026
| Version v1.0
Dataset
Open
APEHUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of APEHUA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(59.3 MB)
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md5:806161af7cc38b48b605503000787c12
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6NJ00063K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.94 |
| E(S2) SA-CASSCF / eV | 4.975 |
| E(T1) SA-CASSCF / eV | 3.167 |
| E(T2) SA-CASSCF / eV | 3.513 |
| f(S1) SA-CASSCF | 1.41e-05 |
| f(S2) SA-CASSCF | 1.843882735 |
| E(S1) SC-NEVPT2 / eV | 3.502 |
| E(S2) SC-NEVPT2 / eV | 3.762 |
| E(T1) SC-NEVPT2 / eV | 2.703 |
| E(T2) SC-NEVPT2 / eV | 3.455 |
| f(S1) SC-NEVPT2 | 1.34e-05 |
| f(S2) SC-NEVPT2 | 1.297738345 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | APEHUA |
| SMILES | CCCCN1c2ccccc2c2cc(C=Cc3ccc(C=O)cc3)ccc12 |
| InChI | InChI=1S/C25H23NO/c1-2-3-16-26-24-7-5-4-6-22(24)23-17-20(14-15-25(23)26)11-8-19-9-12-21(18-27)13-10-19/h4-15,17-18H,2-3,16H2,1H3 |
| Molecular Formula | C25 H23 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=APEHUA&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* |