## Abstract To account for the distortion of the coordination sphere that takes place in complexes containing openโshell metal cations such as Cu(II), we implemented, in sum of interactions between fragments __ab initio__ computed (SIBFA) molecular mechanics, an additional contribution to take into
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF
โ Scribed by Jean-Philip Piquemal; Ben Williams-Hubbard; Natalie Fey; Robert J. Deeth; Nohad Gresh; Claude Giessner-Prettre
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 41 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
โฆ Synopsis
When first published, an error occurred in reference 2(i). The author names should read as follows: Ren, P.; Ponder, J. W. In Table 3 of the article, the last value of E pol (L) should have appeared on the same line as the other entries. The correct version of Table 3 appears below. We would like to extend our sincere apologies for any confusion these errors may have caused.
๐ SIMILAR VOLUMES
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## Abstract We present refinements of the SIBFA molecular mechanics procedure to represent the intermolecular interaction energies of Zn(II). The two firstโorder contributions, electrostatic (__E__~MTP~), and shortโrange repulsion (__E__~rep~), are refined following the recent developments due to P
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