Published April 29, 2026
| Version v1.0
Dataset
Open
SUQQEC
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUQQEC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201500920 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.265 |
| E(S2) SA-CASSCF / eV | 5.89 |
| E(T1) SA-CASSCF / eV | 2.876 |
| E(T2) SA-CASSCF / eV | 4.021 |
| f(S1) SA-CASSCF | 0.694950363 |
| f(S2) SA-CASSCF | 0.044887775 |
| E(S1) SC-NEVPT2 / eV | 3.8 |
| E(S2) SC-NEVPT2 / eV | 5.391 |
| E(T1) SC-NEVPT2 / eV | 2.753 |
| E(T2) SC-NEVPT2 / eV | 4.033 |
| f(S1) SC-NEVPT2 | 0.619254006 |
| f(S2) SC-NEVPT2 | 0.041085036 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUQQEC |
| SMILES | FC(F)C(NN=C(c1ccccc1)c1ccccc1)=CC(=O)C(F)Cl |
| InChI | InChI=1S/C18H14ClF3N2O/c19-17(20)15(25)11-14(18(21)22)23-24-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,17-18,23H |
| Molecular Formula | C18 H14 Cl1 F3 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUQQEC&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* |