Published April 29, 2026
| Version v1.0
Dataset
Open
FIPLUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIPLUL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19871200415 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.359 |
| E(S2) SA-CASSCF / eV | 3.069 |
| E(T1) SA-CASSCF / eV | 2.246 |
| E(T2) SA-CASSCF / eV | 2.933 |
| f(S1) SA-CASSCF | 8.96e-05 |
| f(S2) SA-CASSCF | 0.00175979 |
| E(S1) SC-NEVPT2 / eV | 2.796 |
| E(S2) SC-NEVPT2 / eV | 3.31 |
| E(T1) SC-NEVPT2 / eV | 2.673 |
| E(T2) SC-NEVPT2 / eV | 3.174 |
| f(S1) SC-NEVPT2 | 0.000106216 |
| f(S2) SC-NEVPT2 | 0.001898406 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIPLUL |
| SMILES | COc1cc2CCc3c(C#N)c(C#N)c(CCc1cc2OC)c(C#N)c3C#N |
| InChI | InChI=1S/C22H16N4O2/c1-27-21-7-14-4-6-16-19(11-25)17(9-23)15(18(10-24)20(16)12-26)5-3-13(21)8-22(14)28-2/h7-8H,3-6H2,1-2H3 |
| Molecular Formula | C22 H16 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIPLUL&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* |