Published April 29, 2026
| Version v1.0
Dataset
Open
KELWEG
Description
Excited state energies, ORCA output file and optimised ground state geometry of KELWEG. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201701625 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.104 |
| E(S2) SA-CASSCF / eV | 5.508 |
| E(T1) SA-CASSCF / eV | 3.837 |
| E(T2) SA-CASSCF / eV | 3.969 |
| f(S1) SA-CASSCF | 0.647576274 |
| f(S2) SA-CASSCF | 0.609219725 |
| E(S1) SC-NEVPT2 / eV | 3.331 |
| E(S2) SC-NEVPT2 / eV | 3.359 |
| E(T1) SC-NEVPT2 / eV | 3.26 |
| E(T2) SC-NEVPT2 / eV | 3.279 |
| f(S1) SC-NEVPT2 | 0.422583808 |
| f(S2) SC-NEVPT2 | 0.371552839 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KELWEG |
| SMILES | CC1(C)c2cc(C=O)cc3c2N2c4c1cc(C=O)cc4C(C)(C)c1cc(cc(c21)C3(C)C)C(O)=O |
| InChI | InChI=1S/C30H27NO4/c1-28(2)18-7-15(13-32)9-20-24(18)31-25-19(28)8-16(14-33)10-21(25)30(5,6)23-12-17(27(34)35)11-22(26(23)31)29(20,3)4/h7-14H,1-6H3,(H,34,35) |
| Molecular Formula | C30 H27 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KELWEG&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* |