Published April 29, 2026
| Version v1.0
Dataset
Open
KACGIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of KACGIH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5OB02595H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.578 |
| E(S2) SA-CASSCF / eV | 5.829 |
| E(T1) SA-CASSCF / eV | 2.645 |
| E(T2) SA-CASSCF / eV | 4.624 |
| f(S1) SA-CASSCF | 0.687172852 |
| f(S2) SA-CASSCF | 0.310774013 |
| E(S1) SC-NEVPT2 / eV | 4.028 |
| E(S2) SC-NEVPT2 / eV | 4.976 |
| E(T1) SC-NEVPT2 / eV | 2.704 |
| E(T2) SC-NEVPT2 / eV | 4.515 |
| f(S1) SC-NEVPT2 | 0.496165461 |
| f(S2) SC-NEVPT2 | 0.265303347 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KACGIH |
| SMILES | CC(=O)Oc1ccc(O)c(c1)C(=CC=C(N1CCOCC1)c1ccccc1)N(=O)=O |
| InChI | InChI=1S/C22H22N2O6/c1-16(25)30-18-7-10-22(26)19(15-18)21(24(27)28)9-8-20(17-5-3-2-4-6-17)23-11-13-29-14-12-23/h2-10,15,26H,11-14H2,1H3 |
| Molecular Formula | C22 H22 N2 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KACGIH&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* |