Published April 29, 2026
| Version v1.0
Dataset
Open
FIMPOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIMPOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(66.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270187091753 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.025 |
| E(S2) SA-CASSCF / eV | 4.231 |
| E(T1) SA-CASSCF / eV | 2.85 |
| E(T2) SA-CASSCF / eV | 3.63 |
| f(S1) SA-CASSCF | 0.903367383 |
| f(S2) SA-CASSCF | 0.062929275 |
| E(S1) SC-NEVPT2 / eV | 3.484 |
| E(S2) SC-NEVPT2 / eV | 3.489 |
| E(T1) SC-NEVPT2 / eV | 2.746 |
| E(T2) SC-NEVPT2 / eV | 3.406 |
| f(S1) SC-NEVPT2 | 0.781821327 |
| f(S2) SC-NEVPT2 | 0.051891266 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIMPOG |
| SMILES | CCN(CC)CCCN1C(=CC(C=C1C)=C1C(=O)c2ccccc2C1=O)C |
| InChI | InChI=1S/C23H28N2O2/c1-5-24(6-2)12-9-13-25-16(3)14-18(15-17(25)4)21-22(26)19-10-7-8-11-20(19)23(21)27/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3 |
| Molecular Formula | C23 H28 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIMPOG&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* |