Published April 29, 2026
| Version v1.0
Dataset
Open
KEKZAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEKZAE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1038/s41467-017-01451-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.194 |
| E(S2) SA-CASSCF / eV | 6.872 |
| E(T1) SA-CASSCF / eV | 4.309 |
| E(T2) SA-CASSCF / eV | 4.557 |
| f(S1) SA-CASSCF | 0.000714772 |
| f(S2) SA-CASSCF | 0.575203126 |
| E(S1) SC-NEVPT2 / eV | 4.369 |
| E(S2) SC-NEVPT2 / eV | 6.014 |
| E(T1) SC-NEVPT2 / eV | 4.421 |
| E(T2) SC-NEVPT2 / eV | 4.449 |
| f(S1) SC-NEVPT2 | 0.000693962 |
| f(S2) SC-NEVPT2 | 0.36567733 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEKZAE |
| SMILES | CCOP(=O)(Nc1ccc(Cl)cc1C1CC(N(C1=O)c1ccc(C)cc1)c1ccc(C)cc1)OCC |
| InChI | InChI=1S/C28H32ClN2O4P/c1-5-34-36(33,35-6-2)30-26-16-13-22(29)17-24(26)25-18-27(21-11-7-19(3)8-12-21)31(28(25)32)23-14-9-20(4)10-15-23/h7-17,25,27H,5-6,18H2,1-4H3,(H,30,33) |
| Molecular Formula | C28 H32 Cl1 N2 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEKZAE&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* |