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Computational studies of formaldehyde dissociation and protonated carbon monoxide isomerization with density functional theory methods

โœ Scribed by Branko S. Jursic


Book ID
114142525
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
481 KB
Volume
418
Category
Article
ISSN
0166-1280

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Computation of bond dissociation energy
โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 130 KB ๐Ÿ‘ 2 views

The geometries and SแސH, SแސS, and SแސC bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were ลฝ . ลฝ calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . ลฝ . Becke3LYP and Becke3P86 , and nonlocal BLYP and