Published April 29, 2026
| Version v1.0
Dataset
Open
HENQOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of HENQOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(55.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2018.01.017 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.353 |
| E(S2) SA-CASSCF / eV | 5.621 |
| E(T1) SA-CASSCF / eV | 3.416 |
| E(T2) SA-CASSCF / eV | 3.843 |
| f(S1) SA-CASSCF | 0.363919166 |
| f(S2) SA-CASSCF | 0.8319972 |
| E(S1) SC-NEVPT2 / eV | 3.884 |
| E(S2) SC-NEVPT2 / eV | 4.135 |
| E(T1) SC-NEVPT2 / eV | 3.112 |
| E(T2) SC-NEVPT2 / eV | 3.821 |
| f(S1) SC-NEVPT2 | 0.281136577 |
| f(S2) SC-NEVPT2 | 0.574979531 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HENQOJ |
| SMILES | COC1Oc2ccccc2C(=O)C1=CNc1ccc2c(OC(=O)C=C2C(F)(F)F)c1 |
| InChI | InChI=1S/C21H14F3NO5/c1-28-20-14(19(27)13-4-2-3-5-16(13)30-20)10-25-11-6-7-12-15(21(22,23)24)9-18(26)29-17(12)8-11/h2-10,20,25H,1H3 |
| Molecular Formula | C21 H14 F3 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HENQOJ&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* |