𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effect of basis-set superposition on the atomic charges and valencies in hydrogen- and lithium-bonded complexes

✍ Scribed by L. Behera; T. Kar; A.B. Sannigrahi


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
633 KB
Volume
172
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


The effect of diffuse functions on minim
✍ Giuliano Alagona; Caterina Ghio πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 1003 KB

## Abstract The effect of the addition of diffuse functions of __sp__ type on the first row atoms (and/or of __d__ type on phosphorus) to a MINI‐1 minimal basis set is evaluated by comparing the SCF description of the interaction energy and its decomposition, counterpoise (CP) corrected and uncorre

Efficiency of numerical basis sets for p
✍ Yasuji Inada; Hideo Orita πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 362 KB

## Abstract Binding energies of selected hydrogen bonded complexes have been calculated within the framework of density functional theory (DFT) method to discuss the efficiency of numerical basis sets implemented in the DFT code DMol^3^ in comparison with Gaussian basis sets. The corrections of bas

The effect of basis set superposition er
✍ Masao Masamura πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 96 KB

## Abstract The intermolecular interaction energies of the deprotonated hydrogen‐bonded complexes F^βˆ’^(HF), F^βˆ’^(H~2~O), F^βˆ’^(NH~3~), Cl^βˆ’^(HF), SH^βˆ’^(HF), H~2~P^βˆ’^(HF), OH^βˆ’^(H~2~O), OH^βˆ’^(H~2~O)~2~, OH^βˆ’^(NH~3~), Cl^βˆ’^(H~2~O), SH^βˆ’^(H~2~O), H~2~P^βˆ’^(H~2~O), Cl^βˆ’^(NH~3~), SH^βˆ’^(NH~3~), H~2~P^βˆ’^(NH

A comparison of the behavior of function
✍ Joshua A. Plumley; J. J. Dannenberg πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 107 KB πŸ‘ 1 views

## Abstract We evaluate the performance of ten functionals (B3LYP, M05, M05‐2X, M06, M06‐2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6‐31G(d) to aug‐cc‐pV5Z for the calculation of the H‐bonded water dimer with the goal of defining which

Variation of atomic charges on proton tr
✍ Luis F. Pacios; Pedro C. GΓ³mez; Oscar GΓ‘lvez πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 671 KB

## Abstract The variation of atomic charges upon proton transfer in hydrogen bonding complexes of 4‐methylimidazole, in both neutral and protonated cationic forms, and acetate anion, is investigated. These complexes model the histidine (neutral and protonated)–aspartate pair present in active sites

Basis set and correlation effects on com
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1987 πŸ› John Wiley and Sons 🌐 English βš– 574 KB

Basis set expansion and correlation effects on computed hydrogen bond energies of the positive ion complexes AH, \* for AH, = NH3, OHz and FH, have been evaluated. The addition of diffuse functions on nonhydrogen atoms is the single most important enhancement of split-valence plus polarization basi