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
β¦ LIBER β¦
Molecular orbital study of some protonated bases
β Scribed by Del Bene, Janet E.; Frisch, Michael J.; Raghavachari, Krishnan; Pople, John A.
- Book ID
- 121425669
- Publisher
- American Chemical Society
- Year
- 1982
- Tongue
- English
- Weight
- 831 KB
- Volume
- 86
- Category
- Article
- ISSN
- 0022-3654
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