Published April 29, 2026
| Version v1.0
Dataset
Open
CARKEN
Description
Excited state energies, ORCA output file and optimised ground state geometry of CARKEN. Full dataset available here: BenchmarkSet1500.csv.
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 | 4.777 |
| E(S2) SA-CASSCF / eV | 5.251 |
| E(T1) SA-CASSCF / eV | 3.009 |
| E(T2) SA-CASSCF / eV | 4.441 |
| f(S1) SA-CASSCF | 0.013177363 |
| f(S2) SA-CASSCF | 0.537897599 |
| E(S1) SC-NEVPT2 / eV | 3.712 |
| E(S2) SC-NEVPT2 / eV | 3.817 |
| E(T1) SC-NEVPT2 / eV | 2.613 |
| E(T2) SC-NEVPT2 / eV | 3.663 |
| f(S1) SC-NEVPT2 | 0.010238696 |
| f(S2) SC-NEVPT2 | 0.390984946 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CARKEN |
| SMILES | CC(C)(C)c1cc2ccc3cc(cc4ccc(c1)c2c34)B1OC(C)(C)C(C)(C)O1 |
| InChI | InChI=1S/C26H29BO2/c1-24(2,3)20-12-16-8-10-18-14-21(27-28-25(4,5)26(6,7)29-27)15-19-11-9-17(13-20)22(16)23(18)19/h8-15H,1-7H3 |
| Molecular Formula | C26 H29 B1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CARKEN&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* |