Published April 29, 2026
| Version v1.0
Dataset
Open
GEXGIZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEXGIZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270188004548 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.748 |
| E(S2) SA-CASSCF / eV | 6.49 |
| E(T1) SA-CASSCF / eV | 4.626 |
| E(T2) SA-CASSCF / eV | 4.867 |
| f(S1) SA-CASSCF | 0.04991083 |
| f(S2) SA-CASSCF | 0.000339868 |
| E(S1) SC-NEVPT2 / eV | 4.962 |
| E(S2) SC-NEVPT2 / eV | 6.075 |
| E(T1) SC-NEVPT2 / eV | 4.869 |
| E(T2) SC-NEVPT2 / eV | 5.132 |
| f(S1) SC-NEVPT2 | 0.052158234 |
| f(S2) SC-NEVPT2 | 0.00031814 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEXGIZ |
| SMILES | OC(=O)Cn1ccn+ (CC(=O)O- )c1 |
| InChI | InChI=1S/C7H8N2O4/c10-6(11)3-8-1-2-9(5-8)4-7(12)13/h1-2,5H,3-4H2,(H-,10,11,12,13) |
| Molecular Formula | C7 H8 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEXGIZ&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* |