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Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations

✍ Scribed by Foresman, James B.; Keith, Todd A.; Wiberg, Kenneth B.; Snoonian, John; Frisch, Michael J.


Book ID
111969383
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
422 KB
Volume
100
Category
Article
ISSN
0022-3654

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Ab initio calculations on the effect of
✍ Christopher Glidewell; Colin Thomson 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 912 KB

The geometry of the ground states of the isomers and transition state for the systems HCN \* HNC and BCN + BNC have been investigated using a wide variety of basis sets, both at the self-consistentfield (SCF) level and including correlation at the second-, and third-order MBller-Plesset (MP2 and MP3