Published April 29, 2026
| Version v1.0
Dataset
Open
QQQEKP11
Description
Excited state energies, ORCA output file and optimised ground state geometry of QQQEKP11. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.2352/J.ImagingSci.Technol.2011.55.3.030508 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.703 |
| E(S2) SA-CASSCF / eV | 5.441 |
| E(T1) SA-CASSCF / eV | 3.61 |
| E(T2) SA-CASSCF / eV | 4.301 |
| f(S1) SA-CASSCF | 1.176671059 |
| f(S2) SA-CASSCF | 0.382308987 |
| E(S1) SC-NEVPT2 / eV | 3.204 |
| E(S2) SC-NEVPT2 / eV | 3.686 |
| E(T1) SC-NEVPT2 / eV | 2.816 |
| E(T2) SC-NEVPT2 / eV | 3.324 |
| f(S1) SC-NEVPT2 | 0.80179263 |
| f(S2) SC-NEVPT2 | 0.258977656 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QQQEKP11 |
| SMILES | CC(=O)C(=NNc1ccc(Cl)cc1N(=O)=O)C(=O)Nc1ccccc1Cl |
| InChI | InChI=1S/C16H12Cl2N4O4/c1-9(23)15(16(24)19-12-5-3-2-4-11(12)18)21-20-13-7-6-10(17)8-14(13)22(25)26/h2-8,20H,1H3,(H,19,24) |
| Molecular Formula | C16 H12 Cl2 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QQQEKP11&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* |