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Comparison of semiempirical and bsse corrected møller-plesset ab initio calculations on the direct addition of water to formaldehyde

✍ Scribed by Oscar N. Ventura; Elena L. Coitiño; Kenneth Irving; Adriana Iglesias; Agustí Lledós


Book ID
113256993
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
970 KB
Volume
210
Category
Article
ISSN
0166-1280

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Analysis of the gas-phase addition of wa
✍ Oscar N. Ventura; Elena L. CoitiñO; Agustí Lledós; Juan Bertran 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 849 KB

Semiempirical AM1, MNDO-PM3, and MNDO/M, as well as ab initio Hartree-Fock and Moller-Plesset calculations using the 4-31G, 6-31G(d,p), and 6-31 +G(d,p) basis sets have been done on the water-assisted addition of water to formaldehyde. Ab initio methods predict a reduction of 30% of the bimolecular