Published April 29, 2026
| Version v1.0
Dataset
Open
QIZMAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIZMAO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo701966h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.143 |
| E(S2) SA-CASSCF / eV | 6.065 |
| E(T1) SA-CASSCF / eV | 3.416 |
| E(T2) SA-CASSCF / eV | 4.22 |
| f(S1) SA-CASSCF | 1.453073201 |
| f(S2) SA-CASSCF | 0.457904088 |
| E(S1) SC-NEVPT2 / eV | 3.687 |
| E(S2) SC-NEVPT2 / eV | 4.794 |
| E(T1) SC-NEVPT2 / eV | 3.092 |
| E(T2) SC-NEVPT2 / eV | 3.896 |
| f(S1) SC-NEVPT2 | 1.041796554 |
| f(S2) SC-NEVPT2 | 0.36191656 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIZMAO |
| SMILES | Cc1ccc(N=C=Nc2ccccc2)c(c1)C#Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C22H15N3O2/c1-17-7-14-22(24-16-23-20-5-3-2-4-6-20)19(15-17)11-8-18-9-12-21(13-10-18)25(26)27/h2-7,9-10,12-15H,1H3 |
| Molecular Formula | C22 H15 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIZMAO&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* |