Published April 29, 2026
| Version v1.0
Dataset
Open
CIJGUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIJGUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270184007526 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.362 |
| E(S2) SA-CASSCF / eV | 7.281 |
| E(T1) SA-CASSCF / eV | 5.45 |
| E(T2) SA-CASSCF / eV | 6.019 |
| f(S1) SA-CASSCF | 0.000711023 |
| f(S2) SA-CASSCF | 0.018638854 |
| E(S1) SC-NEVPT2 / eV | 6.128 |
| E(S2) SC-NEVPT2 / eV | 6.756 |
| E(T1) SC-NEVPT2 / eV | 5.586 |
| E(T2) SC-NEVPT2 / eV | 5.825 |
| f(S1) SC-NEVPT2 | 0.000684855 |
| f(S2) SC-NEVPT2 | 0.017292979 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIJGUX |
| SMILES | NH3+ C(C(C)C)C(=O)NC(CCC(O)=O)C(=O)O- |
| InChI | InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17) |
| Molecular Formula | C10 H18 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIJGUX&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* |