PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
benzyl methyl sulfone
2152 Benzyl methyl sulfone
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ΔHf: -65.0 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
Benzyl methyl sulfone
H=-65 HR=NIST
O 0.03782096 +1 -0.06242366 +1 -0.04192249 +1
S 0.88893267 +1 1.06356259 +1 0.26791029 +1
O 0.33954059 +1 2.36733759 +1 0.56091925 +1
C 2.08296902 +1 1.24658901 +1 -1.07818356 +1
C 1.39398094 +1 1.66911736 +1 -2.33208323 +1
C 1.24164060 +1 3.02691329 +1 -2.62580028 +1
C 0.61582658 +1 3.41912145 +1 -3.80646959 +1
C 0.13908478 +1 2.46019803 +1 -4.69861368 +1
C 0.28198601 +1 1.10577038 +1 -4.40292738 +1
C 0.90727153 +1 0.70884739 +1 -3.22324374 +1
C 1.91271891 +1 0.59324368 +1 1.65557708 +1
H 2.86120607 +1 1.98272645 +1 -0.79615160 +1
H 2.62312882 +1 0.29215520 +1 -1.23544589 +1
H 1.59348655 +1 3.78189276 +1 -1.92352864 +1
H 0.49321673 +1 4.47725558 +1 -4.02889903 +1
H -0.34998392 +1 2.76837530 +1 -5.61983604 +1
H -0.10161940 +1 0.35545894 +1 -5.09137850 +1
H 0.99745454 +1 -0.35128937 +1 -2.98903657 +1
H 1.29394661 +1 0.42136822 +1 2.54842801 +1
H 2.45811893 +1 -0.33847568 +1 1.47819148 +1
H 2.63153033 +1 1.37212348 +1 1.92745693 +1