Published April 29, 2026
| Version v1.0
Dataset
Open
FEPRID
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEPRID. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0031-1289787 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.839 |
| E(S2) SA-CASSCF / eV | 5.215 |
| E(T1) SA-CASSCF / eV | 3.34 |
| E(T2) SA-CASSCF / eV | 3.787 |
| f(S1) SA-CASSCF | 0.173232857 |
| f(S2) SA-CASSCF | 0.875701678 |
| E(S1) SC-NEVPT2 / eV | 3.575 |
| E(S2) SC-NEVPT2 / eV | 3.639 |
| E(T1) SC-NEVPT2 / eV | 3.094 |
| E(T2) SC-NEVPT2 / eV | 3.664 |
| f(S1) SC-NEVPT2 | 0.130268898 |
| f(S2) SC-NEVPT2 | 0.600347131 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEPRID |
| SMILES | Cc1ccc2OC3N4CCNC4=C(C=C3C(=O)c2c1)C(=O)c1ccc(Cl)cc1 |
| InChI | InChI=1S/C22H17ClN2O3/c1-12-2-7-18-15(10-12)20(27)17-11-16(19(26)13-3-5-14(23)6-4-13)21-24-8-9-25(21)22(17)28-18/h2-7,10-11,22,24H,8-9H2,1H3 |
| Molecular Formula | C22 H17 Cl1 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEPRID&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* |