Published April 29, 2026
| Version v1.0
Dataset
Open
FEDPAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEDPAF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00237a001 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.07 |
| E(S2) SA-CASSCF / eV | 5.407 |
| E(T1) SA-CASSCF / eV | 3.003 |
| E(T2) SA-CASSCF / eV | 3.405 |
| f(S1) SA-CASSCF | 0.002897564 |
| f(S2) SA-CASSCF | 0.033577029 |
| E(S1) SC-NEVPT2 / eV | 2.031 |
| E(S2) SC-NEVPT2 / eV | 3.868 |
| E(T1) SC-NEVPT2 / eV | 1.979 |
| E(T2) SC-NEVPT2 / eV | 2.77 |
| f(S1) SC-NEVPT2 | 0.001916964 |
| f(S2) SC-NEVPT2 | 0.024018092 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEDPAF |
| SMILES | CC(C)(C)C1=CN2C=C(OP32(O1)C(=C(C(=C3C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)(C)C |
| InChI | InChI=1S/C20H20F12NO2P/c1-15(2,3)9-7-33-8-10(16(4,5)6)35-36(33,34-9)13(19(27,28)29)11(17(21,22)23)12(18(24,25)26)14(36)20(30,31)32/h7-8H,1-6H3 |
| Molecular Formula | C20 H20 F12 N1 O2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEDPAF&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* |