Published April 29, 2026
| Version v1.0
Dataset
Open
FEFQEN
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEFQEN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(46.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b408748h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.064 |
| E(S2) SA-CASSCF / eV | 5.719 |
| E(T1) SA-CASSCF / eV | 3.323 |
| E(T2) SA-CASSCF / eV | 4.323 |
| f(S1) SA-CASSCF | 0.696839648 |
| f(S2) SA-CASSCF | 1.347811594 |
| E(S1) SC-NEVPT2 / eV | 4.056 |
| E(S2) SC-NEVPT2 / eV | 4.087 |
| E(T1) SC-NEVPT2 / eV | 2.863 |
| E(T2) SC-NEVPT2 / eV | 3.68 |
| f(S1) SC-NEVPT2 | 0.562400388 |
| f(S2) SC-NEVPT2 | 0.955728852 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEFQEN |
| SMILES | CCC(=CC=Cc1ccc(cc1)N(C)C)c1ccc(cc1)C#N |
| InChI | InChI=1S/C21H22N2/c1-4-19(20-12-8-18(16-22)9-13-20)7-5-6-17-10-14-21(15-11-17)23(2)3/h5-15H,4H2,1-3H3 |
| Molecular Formula | C21 H22 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEFQEN&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* |