PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dimethyl peroxide
1059 Dimethyl peroxide
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ΔHf: -30.1 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.6 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
Dimethyl peroxide
H=-30.1 HR=C&P1970 I=10.6 IR=LLNBS82
C -0.19081987 +1 -0.03740333 +1 0.04696171 +1
O 1.21682914 +1 -0.04834502 +1 0.13576445 +1
O 1.59051787 +1 1.35265661 +1 0.14701631 +1
C 2.98986243 +1 1.34525562 +1 -0.02947646 +1
H 3.25134163 +1 2.41050654 +1 0.00753684 +1
H 3.26293284 +1 0.91675108 +1 -0.99940699 +1
H 3.48579423 +1 0.80138599 +1 0.78096381 +1
H -0.52341116 +1 0.42265802 +1 -0.88886257 +1
H -0.44934343 +1 -1.10382854 +1 0.06489789 +1
H -0.63535233 +1 0.47803987 +1 0.90508090 +1