Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Comparison of the QM and CGenFF minimum water interaction energies for the model compound-water monohydrate interactions. The QM level of theory is MP2/6–31G(d) for model compounds containing sulfur atoms and scaled HF/6–31G(d) for all remaining compounds. The green lines represent deviations of ± 0.5 kcal/mol.
