✦ LIBER ✦

Accurate pKa calculations for trimethylaminium ion with a variety of basis sets and methods combined with CPCM continuum solvation methods

✍ Scribed by M. Abul Kashem Liton; M. Idrish Ali; M. Tanvir Hossain

Book ID: 119221112
Publisher: Elsevier
Year: 2012
Tongue: English
Weight: 239 KB
Volume: 999
Category: Article
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2012.08.001

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Accurate p K a Calculations for Carboxyl

Accurate p K a Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods

✍ Liptak, Matthew D.; Shields, George C. 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 65 KB

Accurate relative pK[sub a] calculations

Accurate relative pK[sub a] calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

✍ Toth, Ann Marie; Liptak, Matthew D.; Phillips, Danielle L.; Shields, George C. 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 259 KB

A comparison of quantum chemical models

A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation

✍ Seongho Moon; David A. Case 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB

## Abstract This article compares several quantum mechanical approaches to the computation of chemical shielding tensors in peptide fragments. First, we describe the effects of basis set quality up to the complete basis set (CBS) limit and level of theory (HF, MP2, and DFT) for four different atoms