Journal Article Research Support, Non-U.S. Gov't DFT thermochemistry correlation functional nuclear quantum effect screened exchange 111716-29-1 3D-RISM-SCF method 5Z93L87A1R Adenine Brooker's merocyanine Guanine HISS functional Indoles JAC85A2161 Organometallic Compounds QR26YLT7LT Thymine Watson-Crick-type base pair arsenate-acetic acid anion density functional theory hybrid Monte Carlo kinetics lithium phthalocyanine long-range corrected-density functional theory molecular geometry noncovalent interaction path integral molecular dynamics path integral simulation