W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene

Segmented all-electron basis set of triple zeta valence quality plus polarization functions (TZP) for the elements of the fifth row to be used together with the zero-order regular approximation (ZORA) was carefully constructed. To correctly describe electrons distant from atomic nuclei, the basis set was augmented with diffuse functions giving rise to a set designated as ATZP-ZORA. At the ZORA-B3LYP theory level, these sets were used to calculate ionization energies and mean dipole polarizabilities of some atoms and bond lengths, dissociation energies, and harmonic vibrational frequencies of diatomic molecules. Then, these results were compared with theoretical and experimental data found in the literature. Even considering that our sets are relatively compact, they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner and outer shells. An evaluation of the performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians was carried out and the results are here discussed.

show abstract

“…[10][11][12] Several search groups have successfully used the above mentioned basis set (see, e.g., Refs. [13][14][15][16][17][18][19][20][21]).…”

Section: Introductionmentioning

confidence: 99%

All-electron ZORA triple zeta basis sets for the elements Cs–La and Hf–Rn

Neto

Jorge²,

Cruz³

2023

Chinese Phys. B

View full text Add to dashboard Cite

show abstract

“…This model, known as hybrid discrete-continuum, 19 is useful for studying solvent effects on reaction mechanisms and energies [20][21][22][23] as well as on electronic and vibrational spectra. [24][25][26][27][28][29] It has also been shown to be relevant for ion solvation. [30][31][32] Recently Morgon et al found that, using only the implicit solvation model, it was not possible to identify the inversion of the circular dichroism signal in naproxen.…”

Section: Introductionmentioning

confidence: 99%