𝔖 Bobbio Scriptorium
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Ab initio potential energy surfaces for studying conformational changes and organic reactions

✍ Scribed by I.G. Csizmadia

Book ID
119116672
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
571 KB
Volume
138
Category
Article
ISSN
0166-1280

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Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G\* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.