Published April 29, 2026
| Version v1.0
Dataset
Open
GEJQOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEJQOE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c3ce42077a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.857 |
| E(S2) SA-CASSCF / eV | 6.954 |
| E(T1) SA-CASSCF / eV | 5.545 |
| E(T2) SA-CASSCF / eV | 6.126 |
| f(S1) SA-CASSCF | 0.001840264 |
| f(S2) SA-CASSCF | 0.001761558 |
| E(S1) SC-NEVPT2 / eV | 6.08 |
| E(S2) SC-NEVPT2 / eV | 6.893 |
| E(T1) SC-NEVPT2 / eV | 5.806 |
| E(T2) SC-NEVPT2 / eV | 5.941 |
| f(S1) SC-NEVPT2 | 0.001910081 |
| f(S2) SC-NEVPT2 | 0.001746099 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEJQOE |
| SMILES | CN+ (C)(C)NCCC(=O)O- |
| InChI | InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 |
| Molecular Formula | C6 H14 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEJQOE&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* |