Published April 29, 2026
| Version v1.0
Dataset
Open
XENQAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of XENQAL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(91.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C8OB00133B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.755 |
| E(S2) SA-CASSCF / eV | 6.008 |
| E(T1) SA-CASSCF / eV | 3.967 |
| E(T2) SA-CASSCF / eV | 4.253 |
| f(S1) SA-CASSCF | 0.102260846 |
| f(S2) SA-CASSCF | 0.276823018 |
| E(S1) SC-NEVPT2 / eV | 3.996 |
| E(S2) SC-NEVPT2 / eV | 4.014 |
| E(T1) SC-NEVPT2 / eV | 3.396 |
| E(T2) SC-NEVPT2 / eV | 3.88 |
| f(S1) SC-NEVPT2 | 0.071002433 |
| f(S2) SC-NEVPT2 | 0.184946198 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XENQAL |
| SMILES | Cc1ccc(cc1)C=C(CNc1ccccc1)c1cnc2ccccc2c1c1ccc(C)cc1 |
| InChI | InChI=1S/C32H28N2/c1-23-12-16-25(17-13-23)20-27(21-33-28-8-4-3-5-9-28)30-22-34-31-11-7-6-10-29(31)32(30)26-18-14-24(2)15-19-26/h3-20,22,33H,21H2,1-2H3 |
| Molecular Formula | C32 H28 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XENQAL&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* |