PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
geci3 (bafnig)
6158 GeCI3 (BAFNIG)
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ΔHf: -24.9 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
GeCI3 (BAFNIG)
H=-24.9 HR=PW91D
Ge 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.35807687 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.37717514 +1 109.7859029 +1 0.0000000 +0 1 2 0
C 2.01442997 +1 109.4007824 +1 -121.1193159 +1 1 2 3
C 1.50766327 +1 104.0012601 +1 54.0114141 +1 4 1 2
C 1.49866754 +1 110.4645154 +1 126.0077985 +1 4 1 5
H 1.09841858 +1 113.4213928 +1 -61.4171556 +1 6 4 1
H 1.10528757 +1 109.6856911 +1 -118.3786319 +1 6 4 7
H 1.09848069 +1 113.3617371 +1 -118.3254662 +1 6 4 8
C 2.63992407 +1 97.7520070 +1 98.9956750 +1 4 1 6
H 1.10315132 +1 129.0778330 +1 162.1758122 +1 10 4 1
H 1.10211994 +1 116.6606043 +1 -143.3394641 +1 10 4 11
H 1.09799540 +1 86.4375987 +1 -108.3399145 +1 10 4 12
C 2.93258657 +1 89.1136167 +1 -60.4458470 +1 11 10 4
H 1.09935838 +1 160.6533314 +1 178.3391886 +1 14 10 11
H 1.10162169 +1 72.6308949 +1 -84.8943692 +1 14 11 10
H 1.10137294 +1 71.6386138 +1 -115.4624368 +1 14 11 16
C 2.54749096 +1 136.2310371 +1 -101.2168848 +1 5 4 1
H 1.09924454 +1 87.6712115 +1 179.6023465 +1 18 5 4
H 1.10314385 +1 119.6149327 +1 -108.1664586 +1 18 5 19
H 1.10046774 +1 123.8745352 +1 -142.4146687 +1 18 5 20
C 1.47372763 +1 124.4101405 +1 -179.3982432 +1 5 4 18
H 1.10314751 +1 110.9768170 +1 133.8619488 +1 22 5 4
H 1.09849116 +1 113.2485094 +1 -119.1386340 +1 22 5 23
H 1.10179797 +1 112.1321154 +1 -122.3438110 +1 22 5 24
I 2.37813360 +1 109.7559886 +1 -120.8580820 +1 1 2 4
C 1.47353721 +1 27.9481270 +1 -164.6205159 +1 10 4 13
C 1.36218635 +1 126.0991603 +1 177.0221949 +1 27 10 4
C 1.36167240 +1 109.0681173 +1 177.3018285 +1 5 4 22