Published April 29, 2026
| Version v1.0
Dataset
Open
QOXPID
Description
Excited state energies, ORCA output file and optimised ground state geometry of QOXPID. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.200802563 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.062 |
| E(S2) SA-CASSCF / eV | 3.843 |
| E(T1) SA-CASSCF / eV | 2.019 |
| E(T2) SA-CASSCF / eV | 2.68 |
| f(S1) SA-CASSCF | 0.023869014 |
| f(S2) SA-CASSCF | 0.003465316 |
| E(S1) SC-NEVPT2 / eV | 2.489 |
| E(S2) SC-NEVPT2 / eV | 4.005 |
| E(T1) SC-NEVPT2 / eV | 2.398 |
| E(T2) SC-NEVPT2 / eV | 2.418 |
| f(S1) SC-NEVPT2 | 0.028810553 |
| f(S2) SC-NEVPT2 | 0.003611831 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QOXPID |
| SMILES | CN(C)c1ccc(cc1)C(=C(C#N)C#N)C(C=C(C#N)C#N)=C(C#N)C#N |
| InChI | InChI=1S/C20H11N7/c1-27(2)18-5-3-15(4-6-18)20(17(12-25)13-26)19(16(10-23)11-24)7-14(8-21)9-22/h3-7H,1-2H3 |
| Molecular Formula | C20 H11 N7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QOXPID&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* |