Published April 29, 2026
| Version v1.0
Dataset
Open
DUTQEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of DUTQEP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(41.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810024657 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.11 |
| E(S2) SA-CASSCF / eV | 6.594 |
| E(T1) SA-CASSCF / eV | 3.592 |
| E(T2) SA-CASSCF / eV | 3.901 |
| f(S1) SA-CASSCF | 0.000467347 |
| f(S2) SA-CASSCF | 0.511571062 |
| E(S1) SC-NEVPT2 / eV | 3.306 |
| E(S2) SC-NEVPT2 / eV | 4.941 |
| E(T1) SC-NEVPT2 / eV | 3.164 |
| E(T2) SC-NEVPT2 / eV | 3.635 |
| f(S1) SC-NEVPT2 | 0.000375969 |
| f(S2) SC-NEVPT2 | 0.383357118 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DUTQEP |
| SMILES | Fc1ccc(cc1Cl)N1C(C(CC1=O)c1ccccc1)C(=O)C=N+ =N- |
| InChI | InChI=1S/C18H13ClFN3O2/c19-14-8-12(6-7-15(14)20)23-17(25)9-13(11-4-2-1-3-5-11)18(23)16(24)10-22-21/h1-8,10,13,18H,9H2 |
| Molecular Formula | C18 H13 Cl1 F1 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DUTQEP&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* |