Published April 29, 2026
| Version v1.0
Dataset
Open
GIMQAV
Description
Excited state energies, ORCA output file and optimised ground state geometry of GIMQAV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270107046033 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.581 |
| E(S2) SA-CASSCF / eV | 5.416 |
| E(T1) SA-CASSCF / eV | 2.423 |
| E(T2) SA-CASSCF / eV | 3.786 |
| f(S1) SA-CASSCF | 1.077212164 |
| f(S2) SA-CASSCF | 1.052863074 |
| E(S1) SC-NEVPT2 / eV | 3.29 |
| E(S2) SC-NEVPT2 / eV | 3.77 |
| E(T1) SC-NEVPT2 / eV | 2.115 |
| E(T2) SC-NEVPT2 / eV | 3.476 |
| f(S1) SC-NEVPT2 | 0.773584479 |
| f(S2) SC-NEVPT2 | 0.732799838 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GIMQAV |
| SMILES | CC(=O)N(C=CC=CC1=C(C#N)C(OC1(C)C)=C(C#N)C#N)c1ccccc1 |
| InChI | InChI=1S/C22H18N4O2/c1-16(27)26(18-9-5-4-6-10-18)12-8-7-11-20-19(15-25)21(17(13-23)14-24)28-22(20,2)3/h4-12H,1-3H3 |
| Molecular Formula | C22 H18 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIMQAV&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* |