Published April 29, 2026
| Version v1.0
Dataset
Open
UHOQAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of UHOQAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/713738752 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.952 |
| E(S2) SA-CASSCF / eV | 5.203 |
| E(T1) SA-CASSCF / eV | 1.556 |
| E(T2) SA-CASSCF / eV | 3.873 |
| f(S1) SA-CASSCF | 0.000652313 |
| f(S2) SA-CASSCF | 0.336196661 |
| E(S1) SC-NEVPT2 / eV | 3.81 |
| E(S2) SC-NEVPT2 / eV | 4.425 |
| E(T1) SC-NEVPT2 / eV | 1.53 |
| E(T2) SC-NEVPT2 / eV | 3.869 |
| f(S1) SC-NEVPT2 | 0.000628826 |
| f(S2) SC-NEVPT2 | 0.285880935 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UHOQAJ |
| SMILES | FC(F)(F)C1=CC(C=CC1=C(C#N)C#N)=C(C#N)C#N |
| InChI | InChI=1S/C13H3F3N4/c14-13(15,16)12-3-8(9(4-17)5-18)1-2-11(12)10(6-19)7-20/h1-3H |
| Molecular Formula | C13 H3 F3 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UHOQAJ&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* |