PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methylmercuric bromide
7946 Methylmercuric bromide
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ΔHf: -4.4 kcal/mol, REF: D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Dipole: 3.1 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 9.2 eV, REF: J. H. D. Elan, Int. J. Mass Spect. Ion Phys. 4, 37 (1970).
PM7
Methylmercuric bromide
H=-4.4 HR=WEPS1982 D=3.10 DR=MCC1974 I=9.25 IR=E1970
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.05279604 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.40805455 +1 180.0000000 +0 0.0000000 +0 1 2 0
H 1.09812601 +1 111.6433226 +1 0.0000000 +0 2 1 3
H 1.09813671 +1 111.6454993 +1 119.9785245 +1 2 1 4
H 1.09812800 +1 111.6661540 +1 -120.0132881 +1 2 1 4