PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)(en)3r
5354 Cd(II)(en)3 (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)(en)3
<Cd-N> GR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.47272100 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.24604209 +1 74.5990074 +1 0.0000000 +0 1 2 0
N 2.28422939 +1 92.9449791 +1 100.3983250 +1 1 2 3
N 2.32632163 +1 164.0360399 +1 -46.9111946 +1 1 2 4
N 2.26844782 +1 88.0690577 +1 140.5444089 +1 1 2 5
N 2.32028391 +1 100.8975825 +1 75.6827425 +1 1 2 6
C 1.51343894 +1 113.7242792 +1 17.0291772 +1 3 1 2
C 1.50011565 +1 108.5158516 +1 12.5520177 +1 2 1 3
C 1.50824690 +1 110.6603786 +1 62.7948710 +1 5 1 2
C 1.51011799 +1 111.8368874 +1 -153.8825202 +1 4 1 2
C 1.50822669 +1 110.9938136 +1 -71.9425197 +1 7 1 2
C 1.51067852 +1 112.1482913 +1 116.4827885 +1 6 1 2
H 1.11350770 +1 108.8953540 +1 76.7531742 +1 8 3 1
H 1.11368317 +1 109.1920947 +1 82.1196411 +1 9 2 1
H 1.11396180 +1 109.0182209 +1 81.6257671 +1 10 5 1
H 1.11379135 +1 109.0279957 +1 81.3408720 +1 11 4 1
H 1.11409935 +1 109.0103809 +1 82.5818665 +1 12 7 1
H 1.11408868 +1 108.9552169 +1 81.0952236 +1 13 6 1
H 1.11668502 +1 111.0925053 +1 116.8557409 +1 13 6 19
H 1.11654006 +1 110.7479199 +1 116.7877238 +1 8 3 14
H 1.11668395 +1 111.3421298 +1 116.9861978 +1 12 7 18
H 1.11681626 +1 111.9300145 +1 117.2657069 +1 9 2 15
H 1.11668016 +1 111.3616189 +1 116.9607432 +1 10 5 16
H 1.11666167 +1 111.1326912 +1 116.9137719 +1 11 4 17
H 1.02114750 +1 111.6993404 +1 121.1290780 +1 2 1 9
H 1.02904641 +1 109.8287832 +1 122.2959819 +1 3 1 8
H 1.02554178 +1 110.9113667 +1 121.4805599 +1 5 1 10
H 1.02715980 +1 110.0670800 +1 121.7851221 +1 4 1 11
H 1.02722512 +1 110.9656927 +1 122.4278603 +1 6 1 13
H 1.02566037 +1 110.9509732 +1 121.6560174 +1 7 1 12
H 1.02131779 +1 110.2234394 +1 118.4968592 +1 2 1 26
H 1.02569163 +1 109.5423887 +1 117.4327783 +1 7 1 31
H 1.02870633 +1 108.7362942 +1 116.2334556 +1 3 1 27
H 1.02651247 +1 109.5790313 +1 116.8472933 +1 4 1 29
H 1.02534977 +1 109.9893235 +1 117.5414828 +1 5 1 28
H 1.02784110 +1 108.4177315 +1 116.8261092 +1 6 1 30