Published April 29, 2026
| Version v1.0
Dataset
Open
KUCKOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUCKOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1111/j.1747-0285.2008.00726.x (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.767 |
| E(S2) SA-CASSCF / eV | 10.171 |
| E(T1) SA-CASSCF / eV | 5.436 |
| E(T2) SA-CASSCF / eV | 6.443 |
| f(S1) SA-CASSCF | 0.001988729 |
| f(S2) SA-CASSCF | 0.455636719 |
| E(S1) SC-NEVPT2 / eV | 5.729 |
| E(S2) SC-NEVPT2 / eV | 9.116 |
| E(T1) SC-NEVPT2 / eV | 5.445 |
| E(T2) SC-NEVPT2 / eV | 6.481 |
| f(S1) SC-NEVPT2 | 0.001975701 |
| f(S2) SC-NEVPT2 | 0.408385928 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUCKOJ |
| SMILES | NH3+ CC1(CCC(CC1)C(C)(C)C)CC(=O)O- |
| InChI | InChI=1S/C13H25NO2/c1-12(2,3)10-4-6-13(9-14,7-5-10)8-11(15)16/h10H,4-9,14H2,1-3H3,(H,15,16) |
| Molecular Formula | C13 H25 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUCKOJ&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* |