PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ges2o2cl(-) (cutkor)
3931 GeS2O2Cl(-) (CUTKOR)
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ΔHf: -155.9 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.
CHARGE=-1 PULAY PM7
GeS2O2Cl(-) (CUTKOR)
H=-155.9 HR=PW91D
Ge 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.85062307 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.19051641 +1 90.1567237 +1 0.0000000 +0 1 2 0
Cl 2.17240392 +1 89.4198989 +1 112.5164863 +1 1 2 3
O 1.84966373 +1 178.9230958 +1 11.7048951 +1 1 2 4
C 1.29172507 +1 118.9953668 +1 -8.1524531 +1 2 1 3
C 1.42298602 +1 119.1472251 +1 7.3522684 +1 6 2 1
C 1.38309797 +1 119.7225217 +1 178.9652333 +1 7 6 2
C 1.39804459 +1 119.9973218 +1 -0.1476525 +1 8 7 6
C 1.39648649 +1 120.1863063 +1 0.2322660 +1 9 8 7
C 1.40811809 +1 120.6895855 +1 178.9933000 +1 6 2 7
C 1.29160535 +1 119.1425454 +1 105.0146326 +1 5 1 4
C 1.42298934 +1 119.1447845 +1 6.9041973 +1 12 5 1
C 1.38300619 +1 119.7189943 +1 179.0920115 +1 13 12 5
C 1.39804739 +1 119.9845314 +1 -0.2410113 +1 14 13 12
C 1.39641877 +1 120.2015233 +1 0.2748286 +1 15 14 13
C 1.40811063 +1 120.6689358 +1 179.0574979 +1 12 5 13
H 1.08866061 +1 120.8986161 +1 179.9772631 +1 8 7 9
H 1.08091728 +1 119.8324408 +1 179.8217712 +1 9 8 10
H 1.08720755 +1 119.3593600 +1 179.7547803 +1 10 9 8
H 1.08212346 +1 119.0155948 +1 1.4167940 +1 11 6 2
H 1.08864315 +1 120.9055264 +1 179.9577577 +1 14 13 15
H 1.08094402 +1 119.8246712 +1 179.8390650 +1 15 14 16
H 1.08716978 +1 119.3683886 +1 179.8222297 +1 16 15 14
H 1.08205877 +1 119.0427189 +1 1.3817096 +1 17 12 5
S 1.75497930 +1 116.5230965 +1 179.7810807 +1 13 12 14