Published April 29, 2026
| Version v1.0
Dataset
Open
TAYHIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAYHIK. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0040-4020(96)00415-2 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.048 |
| E(S2) SA-CASSCF / eV | 4.122 |
| E(T1) SA-CASSCF / eV | 2.777 |
| E(T2) SA-CASSCF / eV | 3.556 |
| f(S1) SA-CASSCF | 0.000266535 |
| f(S2) SA-CASSCF | 0.000746966 |
| E(S1) SC-NEVPT2 / eV | 4.256 |
| E(S2) SC-NEVPT2 / eV | 4.803 |
| E(T1) SC-NEVPT2 / eV | 3.383 |
| E(T2) SC-NEVPT2 / eV | 4.074 |
| f(S1) SC-NEVPT2 | 0.00037221 |
| f(S2) SC-NEVPT2 | 0.000870346 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAYHIK |
| SMILES | CCOC(=O)C1=C2C=CN(C)N2c2c(F)c(F)c(F)cc2C1=O |
| InChI | InChI=1S/C15H11F3N2O3/c1-3-23-15(22)10-9-4-5-19(2)20(9)13-7(14(10)21)6-8(16)11(17)12(13)18/h4-6H,3H2,1-2H3 |
| Molecular Formula | C15 H11 F3 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAYHIK&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* |