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The homodimers and heterodimers of four carboxylic acids RCOOH and four amides RCONH2, where R = H, methyl, phenyl, p‐ethylphenylene have been calculated via DFT(M06‐2X), MP2, and CCSD(T) methods in conjunction with the 6‐31G(d,p), 6‐311+G(d,p), aug‐cc‐pVTZ, and aug‐cc‐pVQZ basis sets to find out how the substituent R influences their dimerization energy (ΔE) and their hydrogen bond length. The calculated...
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