PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Bicyclopentadienyllead (plumbocene)
8084 Bicyclopentadienyllead (plumbocene)
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ΔHf: 76.7 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
I.P.: 7.5 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
Bicyclopentadienyllead (plumbocene)
I=7.53 IR=LLNBS82 H=76.7 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.36311516 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.45853572 +1 108.8098027 +1 0.0000000 +0 2 1 0
C 1.48043963 +1 109.0297862 +1 2.1473926 +1 1 2 3
C 1.36329362 +1 108.8284591 +1 -0.0834094 +1 3 2 1
H 1.06897250 +1 127.9032901 +1 -179.7306501 +1 1 2 4
H 1.07010935 +1 127.8590627 +1 179.0004242 +1 2 1 3
H 1.07037265 +1 123.3217663 +1 179.0992856 +1 3 2 5
H 1.08703878 +1 118.0211672 +1 -136.1565093 +1 4 1 2
H 1.06953675 +1 127.9420920 +1 177.0045131 +1 5 3 2
Pb 2.29264546 +1 106.4284388 +1 -116.1629816 +1 4 1 9
C 3.06000868 +1 118.7184883 +1 176.4149342 +1 11 4 1
C 1.48055867 +1 45.9426443 +1 -12.9751543 +1 12 11 4
C 1.48177139 +1 104.2670152 +1 -110.7695579 +1 13 12 11
C 1.36317761 +1 115.5477096 +1 -92.2614276 +1 12 11 13
C 1.45831764 +1 108.8393294 +1 51.4973373 +1 15 12 11
H 1.06912443 +1 101.6523094 +1 -142.5303581 +1 12 11 15
H 1.08702817 +1 117.9752555 +1 -132.8191720 +1 13 12 14
H 1.06942250 +1 123.0776282 +1 -175.8460998 +1 14 13 12
H 1.07012290 +1 127.8341950 +1 178.9982691 +1 15 12 16
H 1.07038708 +1 123.3135332 +1 179.0000336 +1 16 15 12