Published April 29, 2026
| Version v1.0
Dataset
Open
FIFLIP
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIFLIP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270187093387 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.805 |
| E(S2) SA-CASSCF / eV | 5.146 |
| E(T1) SA-CASSCF / eV | 2.979 |
| E(T2) SA-CASSCF / eV | 4.004 |
| f(S1) SA-CASSCF | 0.60462153 |
| f(S2) SA-CASSCF | 0.037595109 |
| E(S1) SC-NEVPT2 / eV | 3.187 |
| E(S2) SC-NEVPT2 / eV | 3.867 |
| E(T1) SC-NEVPT2 / eV | 2.409 |
| E(T2) SC-NEVPT2 / eV | 3.545 |
| f(S1) SC-NEVPT2 | 0.400930804 |
| f(S2) SC-NEVPT2 | 0.028253923 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIFLIP |
| SMILES | O=C1c2cccc3cccc(c23)c2c3ccccc3c(cc12)N(=O)=O |
| InChI | InChI=1S/C21H11NO3/c23-21-16-10-4-6-12-5-3-9-15(19(12)16)20-14-8-2-1-7-13(14)18(22(24)25)11-17(20)21/h1-11H |
| Molecular Formula | C21 H11 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIFLIP&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* |