PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
geccl3 (bosbiu01)
3946 GeCCl3 (BOSBIU01)
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ΔHf: -201.8 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.
PM7
GeCCl3 (BOSBIU01)
H=-201.8 HR=PW91D
Ge 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.11141502 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.12024377 +1 116.1400024 +1 0.0000000 +0 1 2 0
C 1.91787058 +1 120.4896818 +1 151.7410622 +1 1 2 3
O 3.65679830 +1 87.5850847 +1 -80.4376864 +1 4 1 2
O 2.23438683 +1 47.1149122 +1 7.1703653 +1 5 4 1
C 1.51687371 +1 110.2060391 +1 -13.1891322 +1 4 1 5
C 1.22460496 +1 30.6403260 +1 -6.6173777 +1 6 5 4
H 1.00182780 +1 132.2725284 +1 8.9503096 +1 5 4 6
H 1.10541547 +1 107.1131983 +1 -122.9836385 +1 4 1 7
H 1.10530654 +1 106.3748229 +1 -114.2014514 +1 4 1 10
H 1.11686873 +1 111.3765126 +1 -98.5587576 +1 7 4 1
H 1.11306079 +1 111.7581946 +1 -116.8859912 +1 7 4 12
Cl 2.17236713 +1 96.8195998 +1 106.6334165 +1 1 2 4