Published April 29, 2026
| Version v1.0
Dataset
Open
FUQZEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of FUQZEY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2015.08.071 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.912 |
| E(S2) SA-CASSCF / eV | 5.547 |
| E(T1) SA-CASSCF / eV | 2.737 |
| E(T2) SA-CASSCF / eV | 4.42 |
| f(S1) SA-CASSCF | 0.717161778 |
| f(S2) SA-CASSCF | 0.478212095 |
| E(S1) SC-NEVPT2 / eV | 3.7 |
| E(S2) SC-NEVPT2 / eV | 4.658 |
| E(T1) SC-NEVPT2 / eV | 2.671 |
| E(T2) SC-NEVPT2 / eV | 4.487 |
| f(S1) SC-NEVPT2 | 0.540154128 |
| f(S2) SC-NEVPT2 | 0.401569356 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FUQZEY |
| SMILES | CN(C)c1ccc(C=CC(O)=C2C(=O)OC(=CC2=O)C)cc1 |
| InChI | InChI=1S/C17H17NO4/c1-11-10-15(20)16(17(21)22-11)14(19)9-6-12-4-7-13(8-5-12)18(2)3/h4-10,19H,1-3H3 |
| Molecular Formula | C17 H17 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FUQZEY&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* |