Interaction energy and the shift in OH s
β
Richard Kramer Campen; James D. Kubicki
π
Article
π
2009
π
John Wiley and Sons
π
English
β 122 KB
π 2 views
## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistriesβHF, MP2, and several density functionals paired with the 6β3