Published April 29, 2026
| Version v1.0
Dataset
Open
JUKMOR
Description
Excited state energies, ORCA output file and optimised ground state geometry of JUKMOR. Full dataset available here: BenchmarkSet1500.csv.
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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 | 6.972 |
| E(S2) SA-CASSCF / eV | 7.092 |
| E(T1) SA-CASSCF / eV | 4.615 |
| E(T2) SA-CASSCF / eV | 5.823 |
| f(S1) SA-CASSCF | 0.000414475 |
| f(S2) SA-CASSCF | 0.004903915 |
| E(S1) SC-NEVPT2 / eV | 6.57 |
| E(S2) SC-NEVPT2 / eV | 7.285 |
| E(T1) SC-NEVPT2 / eV | 5.083 |
| E(T2) SC-NEVPT2 / eV | 6.154 |
| f(S1) SC-NEVPT2 | 0.000390559 |
| f(S2) SC-NEVPT2 | 0.005037607 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JUKMOR |
| SMILES | NH3+ C(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)O- |
| InChI | InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) |
| Molecular Formula | C12 H20 N4 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JUKMOR&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* |