PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
isobutanal
766 Isobutanal
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ΔHf: -51.6 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
Isobutanal
H=-51.6 HR=G3-99
O -0.00024076 +1 -0.03686223 +1 -0.01261113 +1
C -0.60245274 +1 -0.73320556 +1 0.76447685 +1
C -0.58177326 +1 -2.24604550 +1 0.65491654 +1
C 0.02009998 +1 -2.82117494 +1 1.93696022 +1
C -2.01092664 +1 -2.73901710 +1 0.43019550 +1
H -1.18774491 +1 -0.29341729 +1 1.58041531 +1
H 0.05327656 +1 -2.54466656 +1 -0.21725478 +1
H 1.04314264 +1 -2.45810051 +1 2.09801131 +1
H -0.57019499 +1 -2.56220331 +1 2.82312241 +1
H 0.07059760 +1 -3.91627278 +1 1.89027868 +1
H -2.67344440 +1 -2.48374845 +1 1.26459852 +1
H -2.44248557 +1 -2.31113491 +1 -0.48365274 +1
H -2.03625067 +1 -3.83005839 +1 0.31867199 +1