PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
di-isopropyl ether
785 Di-isopropyl ether
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ΔHf: -76.3 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
Di-isopropyl ether
H=-76.3 HR=G3-99
C 0.10883275 +1 0.03895494 +1 0.08378618 +1
C 1.06348275 +1 -1.04906807 +1 -0.41163341 +1
C 0.50075565 +1 -1.79016038 +1 -1.62610215 +1
O 2.35613856 +1 -0.54342058 +1 -0.65402081 +1
C 2.51531938 +1 0.43650968 +1 -1.67189304 +1
C 3.10029341 +1 1.67119443 +1 -0.97889093 +1
C 3.50209107 +1 -0.16189621 +1 -2.67889209 +1
H 0.57485581 +1 0.61912911 +1 0.88954526 +1
H -0.16475700 +1 0.74190279 +1 -0.70862876 +1
H -0.81631515 +1 -0.39724933 +1 0.47414538 +1
H 1.30152751 +1 -1.76869876 +1 0.41252409 +1
H 0.25584285 +1 -1.10968390 +1 -2.44711391 +1
H 1.23180144 +1 -2.51352598 +1 -2.00742891 +1
H -0.41110613 +1 -2.33745347 +1 -1.36722105 +1
H 1.54713433 +1 0.67565055 +1 -2.15861871 +1
H 2.39977398 +1 2.07462238 +1 -0.24064503 +1
H 4.01873106 +1 1.41156687 +1 -0.43709149 +1
H 3.33848666 +1 2.45882754 +1 -1.69802544 +1
H 4.43016202 +1 -0.46460019 +1 -2.17706280 +1
H 3.08771496 +1 -1.06099644 +1 -3.14682749 +1
H 3.75584874 +1 0.55375785 +1 -3.46496662 +1