PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)(nh3)6r
5352 Cd(II)(NH3)6 (Geo)
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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=2 PM7
Cd(II)(NH3)6
<Cd-N> GR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.48406000 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.25194588 +1 85.7178559 +1 0.0000000 +0 1 2 0
N 2.27590380 +1 92.7828659 +1 -179.8599252 +1 1 3 2
N 2.25665788 +1 87.0364579 +1 -179.3246691 +1 1 2 3
N 2.25567099 +1 87.5199483 +1 -88.8987467 +1 1 2 5
H 1.02006578 +1 112.5634781 +1 -100.4453361 +1 6 1 2
H 1.02066380 +1 111.9876002 +1 -120.2827938 +1 6 1 7
H 1.02030015 +1 111.5741695 +1 44.3968140 +1 5 1 2
H 1.02017443 +1 111.8893093 +1 -119.5038684 +1 5 1 9
H 1.01963415 +1 112.0775648 +1 136.8522498 +1 4 1 5
H 1.01999683 +1 111.8893706 +1 119.8018010 +1 4 1 11
H 1.02022858 +1 112.4718725 +1 -152.1061727 +1 3 1 2
H 1.02013450 +1 112.3144151 +1 -120.4726205 +1 3 1 13
H 1.01356750 +1 112.3036764 +1 48.2987921 +1 2 1 3
H 1.01396664 +1 111.5982565 +1 -119.6718172 +1 2 1 15
N 2.25104113 +1 87.3169810 +1 177.7574286 +1 1 2 6
H 1.02048993 +1 111.5422652 +1 -6.9184010 +1 17 1 2
H 1.02045454 +1 112.0467113 +1 -119.8672983 +1 17 1 18
H 1.01351792 +1 112.2277040 +1 -119.8744236 +1 2 1 16
H 1.02068168 +1 111.2886551 +1 -119.5315971 +1 3 1 14
H 1.01951487 +1 112.3956310 +1 120.0587450 +1 4 1 12
H 1.02008350 +1 112.5665257 +1 -120.2895241 +1 5 1 10
H 1.02057539 +1 111.4763533 +1 -119.7611132 +1 6 1 8
H 1.02019964 +1 112.3259994 +1 -120.1904145 +1 17 1 19