Published April 29, 2026
| Version v1.0
Dataset
Open
PEQHIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEQHIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-12-12528 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.24 |
| E(S2) SA-CASSCF / eV | 6.005 |
| E(T1) SA-CASSCF / eV | 4.049 |
| E(T2) SA-CASSCF / eV | 4.291 |
| f(S1) SA-CASSCF | 0.179572196 |
| f(S2) SA-CASSCF | 0.259859022 |
| E(S1) SC-NEVPT2 / eV | 3.789 |
| E(S2) SC-NEVPT2 / eV | 4.12 |
| E(T1) SC-NEVPT2 / eV | 3.304 |
| E(T2) SC-NEVPT2 / eV | 3.47 |
| f(S1) SC-NEVPT2 | 0.129843009 |
| f(S2) SC-NEVPT2 | 0.178289954 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEQHIE |
| SMILES | FC(F)(F)c1ccc2Sc3cc4ccccc4nc3Nc2c1 |
| InChI | InChI=1S/C16H9F3N2S/c17-16(18,19)10-5-6-13-12(8-10)21-15-14(22-13)7-9-3-1-2-4-11(9)20-15/h1-8H,(H,20,21) |
| Molecular Formula | C16 H9 F3 N2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEQHIE&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* |