Published April 29, 2026
| Version v1.0
Dataset
Open
QAJKET
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAJKET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810049676 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.154 |
| E(S2) SA-CASSCF / eV | 7.165 |
| E(T1) SA-CASSCF / eV | 5.356 |
| E(T2) SA-CASSCF / eV | 5.617 |
| f(S1) SA-CASSCF | 0.00208149 |
| f(S2) SA-CASSCF | 0.01291983 |
| E(S1) SC-NEVPT2 / eV | 5.765 |
| E(S2) SC-NEVPT2 / eV | 6.827 |
| E(T1) SC-NEVPT2 / eV | 5.477 |
| E(T2) SC-NEVPT2 / eV | 5.496 |
| f(S1) SC-NEVPT2 | 0.001949819 |
| f(S2) SC-NEVPT2 | 0.012309611 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAJKET |
| SMILES | NH2+ =C1NCCCC(N1)C(=O)O- |
| InChI | InChI=1S/C6H11N3O2/c7-6-8-3-1-2-4(9-6)5(10)11/h4H,1-3H2,(H,10,11)(H3,7,8,9) |
| Molecular Formula | C6 H11 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAJKET&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* |