Accuracy
acetate ... methanol
160 acetate ... methanol
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Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -19.8 kcal/mol, REF: Jan Rezac and Pavel Hobza, "Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods" J. Chem. Theory Comput., 2011, 8, 141-151
0SCF HTML CHARGE=-1
acetate ... methanol
H=-19.753+"acetate ... methanol separated.mop" HR=D3H4_2011 HWT=5
C -1.00621546 +0 -0.20356640 +0 0.03932359 +0
C 0.48710023 +1 0.18592382 +0 -0.03006128 +0
O 1.30156419 +0 -0.75778538 +1 0.05285781 +0
O 0.72497370 +0 1.42233194 +0 -0.15963496 +0
H -1.22364814 +0 -0.94099175 +0 -0.73355963 +0
H -1.20809958 +0 -0.67863850 +0 0.99993545 +0
H -1.65441061 +0 0.66157077 +0 -0.08268422 +0
H 2.32355215 +0 1.97130637 +0 -0.24641134 +0
O 3.24203815 +0 2.34902069 +0 -0.30449529 +0
C 4.12001367 +0 1.25745943 +0 -0.23412154 +0
H 5.14291297 +0 1.63828537 +0 -0.29402888 +0
H 4.02251263 +0 0.69211193 +0 0.69738642 +0
H 3.97669684 +0 0.54258936 +0 -1.04997487 +0