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Calculation of vibrational frequencies using molecular trajectories

โœ Scribed by Kenneth M. Dieter; James J.P. Stewart


Book ID
119117149
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
442 KB
Volume
163
Category
Article
ISSN
0166-1280

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Calculations of molecular vibrational fr
โœ Michael B. Coolidge; John E. Marlin; James J. P. Stewart ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 446 KB ๐Ÿ‘ 1 views

PM3 calculations of molecular vibrational frequencies are reported for 61 molecules. All techniques were applied to both well-behaved and badly behaved systems. Overall, MIND0/3 and MNDO were found to contain rather large errors whereas AM1 and PM3 were relatively accurate. Since no technique does w