Published April 29, 2026
| Version v1.0
Dataset
Open
GINQAX
Description
Excited state energies, ORCA output file and optimised ground state geometry of GINQAX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:865ed59e482591faeaafd42be0f160af
|
17.4 MB | Download |
|
md5:6cddb06d6d5081940529f33c1ea2574b
|
1.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201302264 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.964 |
| E(S2) SA-CASSCF / eV | 7.423 |
| E(T1) SA-CASSCF / eV | 3.968 |
| E(T2) SA-CASSCF / eV | 4.582 |
| f(S1) SA-CASSCF | 0.044935618 |
| f(S2) SA-CASSCF | 0.016062438 |
| E(S1) SC-NEVPT2 / eV | 5.27 |
| E(S2) SC-NEVPT2 / eV | 6.38 |
| E(T1) SC-NEVPT2 / eV | 4.43 |
| E(T2) SC-NEVPT2 / eV | 4.53 |
| f(S1) SC-NEVPT2 | 0.047702903 |
| f(S2) SC-NEVPT2 | 0.013805036 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GINQAX |
| SMILES | Cc1cccn+ 2c1C(O)CC2(O)C(=O)O- |
| InChI | InChI=1S/C10H11NO4/c1-6-3-2-4-11-8(6)7(12)5-10(11,15)9(13)14/h2-4,7,12,15H,5H2,1H3 |
| Molecular Formula | C10 H11 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GINQAX&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* |