Published April 29, 2026
| Version v1.0
Dataset
Open
JUKMEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of JUKMEH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108768192006207 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.777 |
| E(S2) SA-CASSCF / eV | 7.79 |
| E(T1) SA-CASSCF / eV | 3.747 |
| E(T2) SA-CASSCF / eV | 4.717 |
| f(S1) SA-CASSCF | 0.007562347 |
| f(S2) SA-CASSCF | 0.011446808 |
| E(S1) SC-NEVPT2 / eV | 5.142 |
| E(S2) SC-NEVPT2 / eV | 6.941 |
| E(T1) SC-NEVPT2 / eV | 4.345 |
| E(T2) SC-NEVPT2 / eV | 4.665 |
| f(S1) SC-NEVPT2 | 0.008140989 |
| f(S2) SC-NEVPT2 | 0.010199351 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JUKMEH |
| SMILES | NH3+ C(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O- |
| InChI | InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) |
| Molecular Formula | C15 H22 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JUKMEH&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* |