Published April 29, 2026
| Version v1.0
Dataset
Open
FPMPHI10
Description
Excited state energies, ORCA output file and optimised ground state geometry of FPMPHI10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/j19700001452 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.003 |
| E(S2) SA-CASSCF / eV | 6.117 |
| E(T1) SA-CASSCF / eV | 4.472 |
| E(T2) SA-CASSCF / eV | 4.512 |
| f(S1) SA-CASSCF | 0.005676236 |
| f(S2) SA-CASSCF | 0.00135442 |
| E(S1) SC-NEVPT2 / eV | 5.702 |
| E(S2) SC-NEVPT2 / eV | 5.844 |
| E(T1) SC-NEVPT2 / eV | 4.544 |
| E(T2) SC-NEVPT2 / eV | 4.567 |
| f(S1) SC-NEVPT2 | 0.005391885 |
| f(S2) SC-NEVPT2 | 0.001293876 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FPMPHI10 |
| SMILES | CN=P(F)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C13H13FNP/c1-15-16(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3 |
| Molecular Formula | C13 H13 F1 N1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FPMPHI10&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* |