𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Monoligand Zn(II) Complexes: Ab Initio Benchmark Calculations and Comparison with Density Functional Theory Methodologies

✍ Scribed by Rayón, Víctor M.; Valdés, Haydee; Díaz, Natalia; Suárez, Dimas

Book ID
126063959
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
287 KB
Volume
4
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio calculations on halogen-bonded
Ab initio calculations on halogen-bonded complexes and comparison with density functional methods
✍ Yun-Xiang Lu; Jian-Wei Zou; Ji-Cai Fan; Wen-Na Zhao; Yong-Jun Jiang; Qing-Sen Yu 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 163 KB

## Abstract A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both __ab initio__ and density functional methods. Full geometry optimizations are performed at the Moller–Plesset secon

Density functional theory augmented with
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
✍ Petr Jurečka; Jiří Černý; Pavel Hobza; Dennis R. Salahub 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB

## Abstract Standard density functional theory (DFT) is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22 van der Waals (vdW) complexes and verified on a validation set of 58 vdW complexes. Both sets contain biologically relevan