Accuracy
acetate ... water
162 acetate ... water
(Previous)
(Back)
(Next)
Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -21.1 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 ... water
H=-21.062+"acetate ... water separated.mop" HR=D3H4_2011 HWT=5
C -0.80843882 +0 -0.24306208 +0 0.03857448 +0
C 0.53355465 +1 0.51374361 +0 -0.07028124 +0
O 1.56061187 +0 -0.21442019 +1 -0.02756874 +0
O 0.46529887 +0 1.76499818 +0 -0.18323697 +0
H -0.85428381 +0 -1.01497303 +0 -0.72978523 +0
H -1.65606487 +0 0.43157060 +0 -0.06237906 +0
H -0.85751594 +0 -0.74894762 +0 1.00346112 +0
H 2.42072901 +0 2.34832356 +0 -0.27951805 +0
O 3.33276182 +0 2.01577075 +0 -0.26868152 +0
H 3.07588649 +0 1.08206282 +0 -0.17845754 +0