Published April 29, 2026
| Version v1.0
Dataset
Open
CARKOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of CARKOX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201103774 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.796 |
| E(S2) SA-CASSCF / eV | 5.384 |
| E(T1) SA-CASSCF / eV | 2.97 |
| E(T2) SA-CASSCF / eV | 4.46 |
| f(S1) SA-CASSCF | 0.032438239 |
| f(S2) SA-CASSCF | 0.585144781 |
| E(S1) SC-NEVPT2 / eV | 3.881 |
| E(S2) SC-NEVPT2 / eV | 3.945 |
| E(T1) SC-NEVPT2 / eV | 2.726 |
| E(T2) SC-NEVPT2 / eV | 3.707 |
| f(S1) SC-NEVPT2 | 0.026681514 |
| f(S2) SC-NEVPT2 | 0.421786524 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CARKOX |
| SMILES | Oc1cc2ccc3cccc4ccc(c1)c2c34 |
| InChI | InChI=1S/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H |
| Molecular Formula | C16 H10 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CARKOX&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* |