PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
diethyl zinc
3710 Diethyl zinc
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ΔHf: 13.3 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.
Dipole: 0.0 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 8.6 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
Diethyl zinc
H=13.3 D=0 I=8.6 HR=NIST IR=LLNBS82 DR=MCC1974
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51635073 +1 0.0000000 +0 0.0000000 +0 1 0 0
Zn 2.00463011 +1 113.4522300 +1 0.0000000 +0 2 1 0
C 2.00543626 +1 179.8430176 +1 179.7858670 +1 3 2 1
C 1.51714672 +1 113.1758314 +1 -158.0418412 +1 4 3 1
H 1.09602178 +1 112.3236415 +1 -60.3426281 +1 5 4 3
H 1.09939297 +1 110.8600989 +1 -179.4784602 +1 5 4 3
H 1.09599815 +1 112.2812399 +1 61.4104732 +1 5 4 3
H 1.09129527 +1 105.8408544 +1 -146.9089231 +1 4 3 8
H 1.09115599 +1 105.7150101 +1 -114.8421477 +1 4 3 9
H 1.09171291 +1 111.7701565 +1 -119.2146825 +1 2 1 3
H 1.09165808 +1 111.7796125 +1 119.3259479 +1 2 1 3
H 1.09937756 +1 110.9278595 +1 -179.5671844 +1 1 2 3
H 1.09621831 +1 112.2538226 +1 61.3175657 +1 1 2 3
H 1.09617013 +1 112.2985813 +1 -60.4177833 +1 1 2 3