Published April 29, 2026
| Version v1.0
Dataset
Open
DOKQOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of DOKQOL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201403758 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.27 |
| E(S2) SA-CASSCF / eV | 5.097 |
| E(T1) SA-CASSCF / eV | 2.819 |
| E(T2) SA-CASSCF / eV | 3.306 |
| f(S1) SA-CASSCF | 3.388924205 |
| f(S2) SA-CASSCF | 0.012676476 |
| E(S1) SC-NEVPT2 / eV | 2.882 |
| E(S2) SC-NEVPT2 / eV | 3.641 |
| E(T1) SC-NEVPT2 / eV | 2.158 |
| E(T2) SC-NEVPT2 / eV | 2.551 |
| f(S1) SC-NEVPT2 | 2.287071497 |
| f(S2) SC-NEVPT2 | 0.009056053 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DOKQOL |
| SMILES | N#Cc1ccc(C=Cc2ccc(cc2)C=Cc2ccc3ccc4cccc5ccc2c3c45)cc1 |
| InChI | InChI=1S/C33H21N/c34-22-26-12-10-24(11-13-26)5-4-23-6-8-25(9-7-23)14-15-27-16-17-30-19-18-28-2-1-3-29-20-21-31(27)33(30)32(28)29/h1-21H |
| Molecular Formula | C33 H21 N1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DOKQOL&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* |