Browsing by Subject "QCISD"
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Article
A computational study of the conformations of the boric acid (B(OH)3), its conjugate base ((HO)2BO-) and borate anion (B(OH)4 -)
(2008)The conformations of boric acid (1), its conjugate basis (2) and borate anion (3) have been investigated with the B3LYP, HF, MP2 and QCISD methods with a variety of basis sets. Transition-state structures connecting the ...