PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
diethyl ketone
777 Diethyl ketone
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ΔHf: -61.6 kcal/mol, REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
PM7
Diethyl ketone
H=-61.6 HR=G3-99
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52526814 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.51127861 +1 110.9830308 +1 0.0000000 +0 2 1 0
C 1.51275428 +1 115.5614955 +1 -179.7939038 +1 3 2 1
C 1.52435203 +1 111.0832046 +1 -179.8179839 +1 4 3 2
O 1.20347519 +1 122.2607206 +1 179.9828688 +1 3 2 4
H 1.09843124 +1 111.2651673 +1 -59.3877591 +1 1 2 3
H 1.09844244 +1 111.2558484 +1 118.3304920 +1 1 2 7
H 1.09450300 +1 111.7333236 +1 120.8243769 +1 1 2 8
H 1.10826310 +1 110.1980563 +1 121.9161567 +1 2 1 3
H 1.10837800 +1 110.1605422 +1 116.2629609 +1 2 1 10
H 1.10818217 +1 109.6685879 +1 122.2194898 +1 4 3 5
H 1.10832888 +1 109.6270937 +1 115.6664606 +1 4 3 12
H 1.09846890 +1 111.2565902 +1 -59.5711697 +1 5 4 3
H 1.09857058 +1 111.2552679 +1 118.3131945 +1 5 4 14
H 1.09457255 +1 111.7547877 +1 120.8332399 +1 5 4 15