Published April 29, 2026
| Version v1.0
Dataset
Open
CANKUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of CANKUX. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/(SICI)1099-0690(199909)1999:9<2219::AID-EJOC2219>3.3.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.678 |
| E(S2) SA-CASSCF / eV | 5.545 |
| E(T1) SA-CASSCF / eV | 3.222 |
| E(T2) SA-CASSCF / eV | 3.474 |
| f(S1) SA-CASSCF | 0.208413582 |
| f(S2) SA-CASSCF | 0.225628298 |
| E(S1) SC-NEVPT2 / eV | 3.857 |
| E(S2) SC-NEVPT2 / eV | 3.954 |
| E(T1) SC-NEVPT2 / eV | 2.725 |
| E(T2) SC-NEVPT2 / eV | 3.184 |
| f(S1) SC-NEVPT2 | 0.171801205 |
| f(S2) SC-NEVPT2 | 0.160882686 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CANKUX |
| SMILES | Cc1ccc2C(=O)c3cc4ccccc4cc3c3cccc1c23 |
| InChI | InChI=1S/C22H14O/c1-13-9-10-18-21-16(13)7-4-8-17(21)19-11-14-5-2-3-6-15(14)12-20(19)22(18)23/h2-12H,1H3 |
| Molecular Formula | C22 H14 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CANKUX&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* |