Density functional theory computational study of the four-centered elimination CH2OH+ → CHO+ + H2 reaction
✍ Scribed by Branko S. Jursic
- Book ID
- 114142637
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 619 KB
- Volume
- 425
- Category
- Article
- ISSN
- 0166-1280
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The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th
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