PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(cd(ii)2(cn)7)(3-)r
5403 [Cd(II)2(CN)7](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=-3 PM7
[Cd(II)2(CN)7](3-)
<C-N> <Cd-N><> <Cd-C><><> <Cd-C> GR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.18164200 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cd 2.35464300 +1 180.0161843 +1 180.0000000 +0 2 1 0
Cd 2.35717400 +1 179.8983454 +1 -4.9010717 +1 1 2 3
C 2.29284000 +1 108.8717596 +1 -56.5642081 +1 3 2 1
C 2.24921850 +1 108.7595979 +1 119.7106564 +1 3 2 5
C 2.24955079 +1 108.4530971 +1 120.5490049 +1 3 2 6
C 2.26803953 +1 111.3460683 +1 -61.0730591 +1 4 1 7
C 2.26880092 +1 111.0868217 +1 119.9882755 +1 4 1 8
C 2.26787829 +1 111.0927177 +1 119.8839578 +1 4 1 9
N 1.16056021 +1 146.1703859 +1 -179.5707884 +1 6 2 3
N 1.16096580 +1 146.8409475 +1 179.7911135 +1 5 2 3
N 1.16074323 +1 145.9989913 +1 179.9527033 +1 7 2 3
N 1.16167343 +1 147.6296248 +1 179.7243461 +1 10 1 4
N 1.16190231 +1 147.8952482 +1 179.9379281 +1 8 1 4
N 1.16178283 +1 147.7768667 +1 179.9760115 +1 9 1 4