Published April 29, 2026
| Version v1.0
Dataset
Open
NEGKOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEGKOA. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2006.04.062 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.935 |
| E(S2) SA-CASSCF / eV | 5.303 |
| E(T1) SA-CASSCF / eV | 2.833 |
| E(T2) SA-CASSCF / eV | 3.631 |
| f(S1) SA-CASSCF | 7.98e-05 |
| f(S2) SA-CASSCF | 0.580435324 |
| E(S1) SC-NEVPT2 / eV | 3.602 |
| E(S2) SC-NEVPT2 / eV | 3.803 |
| E(T1) SC-NEVPT2 / eV | 2.685 |
| E(T2) SC-NEVPT2 / eV | 3.563 |
| f(S1) SC-NEVPT2 | 7.72e-05 |
| f(S2) SC-NEVPT2 | 0.394265875 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEGKOA |
| SMILES | CCCC(=O)OC1(C)C(=O)C(=C2C3OCCCC3(O)N(C)C=C2C1=O)Cl |
| InChI | InChI=1S/C18H22ClNO6/c1-4-6-11(21)26-17(2)14(22)10-9-20(3)18(24)7-5-8-25-16(18)12(10)13(19)15(17)23/h9,16,24H,4-8H2,1-3H3 |
| Molecular Formula | C18 H22 Cl1 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEGKOA&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* |