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Ab initio calculations as first step towards the structure of free radicals. I. geometries and energies of the ethyl analogs NH2CH3+ and CH2NH3+

โœ Scribed by L. Bonazzola; N. Leray; Y. Ellinger


Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
671 KB
Volume
73
Category
Article
ISSN
0301-0104

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โœ Joseph J. BelBruno ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 225 KB ๐Ÿ‘ 2 views

Ab initio calculations, at several levels of theory including density functional calculations, have been performed with a high level basis set for the two lowest energy states of Ge(CH 3 ) 2 . The ground-state singlet configuration, at the B3PW91/"6-311G\*" level of theory, is one in which the methy