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A multiconfigurational molecular orbital study of N-methyl oxatriazole

✍ Scribed by L. F. Jones; D. D. Shillady; A. Duong; L. B. Kier

Book ID
104582735
Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
427 KB
Volume
36
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

A molecular orbital study of protonated
A molecular orbital study of protonated N2O
✍ Koichi Yamashita; Keiji Morokuma πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 484 KB

The structures of isomers of protonated NzO in the ground state are determined by the ab initio MP2 gradient method with a 6-3 IG\* basis set. Calculations at the MP4SDQ16-3 I lG\*\* level predict that the 0-protonated NZO is the most stable isomer and is lower in energy by 7.1 kcahmol than the N-pr