Published April 29, 2026
| Version v1.0
Dataset
Open
QAZSOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAZSOC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(70.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7SC03197A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.47 |
| E(S2) SA-CASSCF / eV | 5.837 |
| E(T1) SA-CASSCF / eV | 3.831 |
| E(T2) SA-CASSCF / eV | 4.336 |
| f(S1) SA-CASSCF | 0.044567654 |
| f(S2) SA-CASSCF | 0.005292633 |
| E(S1) SC-NEVPT2 / eV | 4.988 |
| E(S2) SC-NEVPT2 / eV | 5.518 |
| E(T1) SC-NEVPT2 / eV | 3.722 |
| E(T2) SC-NEVPT2 / eV | 4.422 |
| f(S1) SC-NEVPT2 | 0.040641746 |
| f(S2) SC-NEVPT2 | 0.005003986 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAZSOC |
| SMILES | COC(=O)C1(CC(N2C1C=Cc1ccccc21)N1C(=O)c2ccccc2C1=O)C(=O)OC |
| InChI | InChI=1S/C24H20N2O6/c1-31-22(29)24(23(30)32-2)13-19(25-17-10-6-3-7-14(17)11-12-18(24)25)26-20(27)15-8-4-5-9-16(15)21(26)28/h3-12,18-19H,13H2,1-2H3 |
| Molecular Formula | C24 H20 N2 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAZSOC&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* |