PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
di-n-propylmercury
7892 Di-n-propylmercury
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ΔHf: 8.2 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.3 eV, REF: Tl. P. Fahler, J. Ulman, W. A. Nugent, J. K. Kochi, Inorg. Chem. 15, 2544 (1976).
PM7
Di-n-propylmercury
H=8.2 HR=C&P1970 I=8.29 IR=FUNK1976
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.53477313 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52969533 +1 109.9567478 +1 0.0000000 +0 2 1 0
Hg 2.09109196 +1 114.2393770 +1 -179.9622661 +1 3 2 1
C 2.09104715 +1 179.7383795 +1 19.9884267 +1 4 3 2
C 1.53011124 +1 114.5102299 +1 -179.6056328 +1 5 4 2
C 1.53475282 +1 109.8859579 +1 -179.5626968 +1 6 5 4
H 1.09492497 +1 111.1697786 +1 -179.6821134 +1 7 6 5
H 1.09515306 +1 111.3826013 +1 60.3751519 +1 7 6 5
H 1.09519089 +1 111.3833968 +1 -59.7401174 +1 7 6 5
H 1.10716545 +1 111.3332981 +1 59.5829038 +1 6 5 4
H 1.10707653 +1 111.3911778 +1 -58.6579524 +1 6 5 4
H 1.10725953 +1 108.7528500 +1 146.7137533 +1 5 4 12
H 1.10722946 +1 108.6919865 +1 -98.7951489 +1 5 4 12
H 1.10729602 +1 109.5836109 +1 57.7053536 +1 3 2 1
H 1.10728772 +1 109.5831718 +1 -57.5830817 +1 3 2 1
H 1.10725735 +1 111.3443683 +1 59.2090259 +1 2 3 4
H 1.10722330 +1 111.3675778 +1 -59.0475823 +1 2 3 4
H 1.09491915 +1 111.1580038 +1 -179.8039818 +1 1 2 3
H 1.09516821 +1 111.3872732 +1 60.2641720 +1 1 2 3
H 1.09518652 +1 111.3965119 +1 -59.8641055 +1 1 2 3