Published April 29, 2026
| Version v1.0
Dataset
Open
ZOGCEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZOGCEF. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.saa.2012.11.018 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.074 |
| E(S2) SA-CASSCF / eV | 5.253 |
| E(T1) SA-CASSCF / eV | 3.037 |
| E(T2) SA-CASSCF / eV | 4.438 |
| f(S1) SA-CASSCF | 0.898359876 |
| f(S2) SA-CASSCF | 0.588635642 |
| E(S1) SC-NEVPT2 / eV | 3.435 |
| E(S2) SC-NEVPT2 / eV | 3.473 |
| E(T1) SC-NEVPT2 / eV | 2.619 |
| E(T2) SC-NEVPT2 / eV | 3.447 |
| f(S1) SC-NEVPT2 | 0.608220964 |
| f(S2) SC-NEVPT2 | 0.389143733 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZOGCEF |
| SMILES | CCN1c2ccccc2c2cc(ccc12)C=C1Oc2ccccc2C1=O |
| InChI | InChI=1S/C23H17NO2/c1-2-24-19-9-5-3-7-16(19)18-13-15(11-12-20(18)24)14-22-23(25)17-8-4-6-10-21(17)26-22/h3-14H,2H2,1H3 |
| Molecular Formula | C23 H17 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZOGCEF&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* |