𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Computational study of molecular properties with dual basis sets

✍ Scribed by Chwee, T. S.; Lim, G. S.; Fan, W. Y.; Sullivan, M. B.


Book ID
120620170
Publisher
Royal Society of Chemistry
Year
2013
Tongue
English
Weight
773 KB
Volume
15
Category
Article
ISSN
1463-9076

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Reduced-size polarized basis sets for ca
✍ Zuzana Benkova; Andrzej J. Sadlej; Roma E. Oakes; Steven E. J. Bell πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 105 KB πŸ‘ 1 views

## Abstract Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the so‐called polarized basis sets without any major deterioration of the computed data for molecular dipole moments,

A molecular orbital study of protonation
✍ Janet E. Del Bene πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 380 KB

this study, an evaluation has been made of the performance of the minimal STO-3G and the extended 4-3 iG basis sets, and of the effect of the rigid monomer r&riction in the calculation of the relative proton affinities of the bases H2C0, CH&HO, and HCOOH. The best agreement between the computed and