Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes: MP2/cc-pV5Z calculations of H2O–MeOH, H2O–Me2O, H2O–H2CO, MeOH–MeOH, and HCOOH

Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes: MP2/cc-pV5Z calculations of H2O–MeOH, H2O–Me2O, H2O–H2CO, MeOH–MeOH, and HCOOH–HCOOH complexes

Published:1999-06-22 Issue:24 Volume:110 Page:11906-11910
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Tsuzuki Seiji,Uchimaru Tadafumi,Matsumura Kazunari,Mikami Masuhiro,Tanabe Kazutoshi

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.479130

Reference83 articles.

1. Encoding and decoding hydrogen-bond patterns of organic compounds

2. Bent Hydrogen Bonds and Proton Transfers

3. Understanding the Hydrogen Bond Using Quantum Chemistry

4. The structure of water dimer from molecular beam electric resonance spectroscopy

5. Studies of molecular association in H2O and D2O vapors by measurement of thermal conductivity

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