Published April 29, 2026
| Version v1.0
Dataset
Open
LOFPIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of LOFPIH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CE00981A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.504 |
| E(S2) SA-CASSCF / eV | 5.351 |
| E(T1) SA-CASSCF / eV | 2.828 |
| E(T2) SA-CASSCF / eV | 4.312 |
| f(S1) SA-CASSCF | 0.025205908 |
| f(S2) SA-CASSCF | 0.1976076 |
| E(S1) SC-NEVPT2 / eV | 3.984 |
| E(S2) SC-NEVPT2 / eV | 4.469 |
| E(T1) SC-NEVPT2 / eV | 2.973 |
| E(T2) SC-NEVPT2 / eV | 4.145 |
| f(S1) SC-NEVPT2 | 0.025012706 |
| f(S2) SC-NEVPT2 | 0.147130948 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LOFPIH |
| SMILES | CN(C)c1ccc(C(=O)C(F)(F)F)c2ccccc12 |
| InChI | InChI=1S/C14H12F3NO/c1-18(2)12-8-7-11(13(19)14(15,16)17)9-5-3-4-6-10(9)12/h3-8H,1-2H3 |
| Molecular Formula | C14 H12 F3 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LOFPIH&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* |