A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+
نویسندگان
چکیده
منابع مشابه
A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+
We present new dispersion and hydrogen bond corrections to the PM6 method, PM6-D3H+, and its implementation in the GAMESS program. The method combines the DFT-D3 dispersion correction by Grimme et al. with a modified version of the H+ hydrogen bond correction by Korth. Overall, the interaction energy of PM6-D3H+ is very similar to PM6-DH2 and PM6-DH+, with RMSD and MAD values within 0.02 kcal/m...
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ژورنال
عنوان ژورنال: PeerJ
سال: 2014
ISSN: 2167-8359
DOI: 10.7717/peerj.449