Published April 29, 2026
| Version v1.0
Dataset
Open
KECCED
Description
Excited state energies, ORCA output file and optimised ground state geometry of KECCED. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201700135 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.882 |
| E(S2) SA-CASSCF / eV | 6.6 |
| E(T1) SA-CASSCF / eV | 4.422 |
| E(T2) SA-CASSCF / eV | 4.488 |
| f(S1) SA-CASSCF | 0.243891566 |
| f(S2) SA-CASSCF | 0.005049515 |
| E(S1) SC-NEVPT2 / eV | 4.244 |
| E(S2) SC-NEVPT2 / eV | 4.499 |
| E(T1) SC-NEVPT2 / eV | 4.055 |
| E(T2) SC-NEVPT2 / eV | 4.417 |
| f(S1) SC-NEVPT2 | 0.17597611 |
| f(S2) SC-NEVPT2 | 0.003442328 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KECCED |
| SMILES | Fc1nc(F)c(F)c(CN(Cc2c(F)c(F)nc(F)c2F)c2ccc(Br)cc2)c1F |
| InChI | InChI=1S/C18H8BrF8N3/c19-7-1-3-8(4-2-7)30(5-9-11(20)15(24)28-16(25)12(9)21)6-10-13(22)17(26)29-18(27)14(10)23/h1-4H,5-6H2 |
| Molecular Formula | C18 H8 Br1 F8 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KECCED&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* |