Published April 29, 2026
| Version v1.0
Dataset
Open
HEXZUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of HEXZUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(55.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:3214aa15faac6b61db3885058a36ada7
|
55.1 MB | Download |
|
md5:ce1e94eca9d514beabb16027ca1c3b65
|
2.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.8b00900 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.18 |
| E(S2) SA-CASSCF / eV | 5.776 |
| E(T1) SA-CASSCF / eV | 2.935 |
| E(T2) SA-CASSCF / eV | 3.954 |
| f(S1) SA-CASSCF | 0.745390509 |
| f(S2) SA-CASSCF | 0.238457014 |
| E(S1) SC-NEVPT2 / eV | 3.361 |
| E(S2) SC-NEVPT2 / eV | 4.785 |
| E(T1) SC-NEVPT2 / eV | 2.838 |
| E(T2) SC-NEVPT2 / eV | 3.995 |
| f(S1) SC-NEVPT2 | 0.483666886 |
| f(S2) SC-NEVPT2 | 0.197540441 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HEXZUI |
| SMILES | COc1ccc(cc1)C1=C(OC(=N1)C1=CC=CO1)C(=O)c1ccc(cc1)C(F)(F)F |
| InChI | InChI=1S/C22H14F3NO4/c1-28-16-10-6-13(7-11-16)18-20(30-21(26-18)17-3-2-12-29-17)19(27)14-4-8-15(9-5-14)22(23,24)25/h2-12H,1H3 |
| Molecular Formula | C22 H14 F3 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HEXZUI&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* |