𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An effective basis set with bond functions for studying the energetics of bromine compounds

✍ Scribed by J. Urban; V. Klimo; J. Tiňo

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
369 KB
Volume
128
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The effect of diffuse functions on minim
The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers
✍ Giuliano Alagona; Caterina Ghio 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 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

A comparison of the behavior of function
A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error
✍ Joshua A. Plumley; J. J. Dannenberg 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 107 KB 👁 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