PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sisii3 (mefdeg)
6140 SiSiI3 (MEFDEG)
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ΔHf: -79.2 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
SiSiI3 (MEFDEG)
H=-79.2 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Si 2.28219196 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.42038558 +1 111.3754831 +1 0.0000000 +0 2 1 0
I 2.42041887 +1 111.3494110 +1 -119.8855928 +1 2 1 3
I 2.42000119 +1 111.4465151 +1 -120.0067688 +1 2 1 4
C 1.95072277 +1 109.7429582 +1 -51.3918336 +1 1 2 3
C 1.55139719 +1 111.0914617 +1 -162.4181443 +1 6 1 2
H 1.10031363 +1 109.9108115 +1 -176.7592145 +1 7 6 1
H 1.09811215 +1 113.1686419 +1 -117.8232099 +1 7 6 8
H 1.09582742 +1 113.7979154 +1 -123.9798174 +1 7 6 9
C 1.54705953 +1 113.2618686 +1 -119.3052391 +1 6 1 7
H 1.10131829 +1 109.6047858 +1 174.4709640 +1 11 6 1
H 1.09730579 +1 113.7245232 +1 -118.0134918 +1 11 6 12
H 1.09307253 +1 114.3466988 +1 -124.5296156 +1 11 6 13
C 1.54919788 +1 113.4071544 +1 -121.3387574 +1 6 1 11
H 1.10162917 +1 109.5882843 +1 -168.3854805 +1 15 6 1
H 1.09601072 +1 113.6749794 +1 -116.5663801 +1 15 6 16
H 1.09612661 +1 114.3750585 +1 -125.6420407 +1 15 6 17
C 1.95035831 +1 109.7993638 +1 119.9717539 +1 1 2 6
C 1.54908270 +1 113.4406552 +1 -43.0371698 +1 19 1 2
H 1.10160765 +1 109.5838058 +1 -168.3508300 +1 20 19 1
H 1.09606368 +1 113.6671741 +1 -116.5756063 +1 20 19 21
H 1.09607862 +1 114.4073500 +1 -125.6312443 +1 20 19 22
C 1.54739511 +1 113.1886145 +1 121.3142012 +1 19 1 20
H 1.10130034 +1 109.6194947 +1 174.6604993 +1 24 19 1
H 1.09731833 +1 113.7040586 +1 -118.0612991 +1 24 19 25
H 1.09300959 +1 114.3475790 +1 -124.5152990 +1 24 19 26
C 1.55133348 +1 111.1483431 +1 119.2637480 +1 19 1 24
H 1.10032336 +1 109.8921706 +1 -176.7230391 +1 28 19 1
H 1.09800448 +1 113.1874771 +1 -117.8241585 +1 28 19 29
H 1.09582192 +1 113.8046564 +1 -123.9889667 +1 28 19 30
C 1.95036240 +1 109.7284584 +1 120.0155370 +1 1 2 19
C 1.54742208 +1 113.2368899 +1 78.2723915 +1 32 1 2
H 1.10130987 +1 109.5987311 +1 174.7129520 +1 33 32 1
H 1.09742544 +1 113.7106966 +1 -118.0037129 +1 33 32 34
H 1.09304843 +1 114.3785631 +1 -124.5197114 +1 33 32 35
C 1.54918692 +1 113.4240083 +1 -121.3163951 +1 32 1 33
H 1.10159290 +1 109.5935171 +1 -168.4038957 +1 37 32 1
H 1.09604386 +1 113.6682933 +1 -116.5784130 +1 37 32 38
H 1.09608016 +1 114.4097942 +1 -125.6492854 +1 37 32 39
C 1.55124859 +1 111.1546335 +1 -119.4086673 +1 32 1 37
H 1.10033923 +1 109.9001040 +1 -176.7890236 +1 41 32 1
H 1.09810448 +1 113.1715761 +1 -117.8163736 +1 41 32 42
H 1.09591987 +1 113.8044349 +1 -123.9825469 +1 41 32 43