Accuracy
cd(ii)br.5(h2o)
5390 Cd(II)Br.5(H2O)
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Geometry predicted using PM7
ΔHf: -161.3 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 PM7
Cd(II)Br.5(H2O)
H=-161.3 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.44974656 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.27284062 +1 147.0273900 +1 0.0000000 +0 1 2 0
O 2.29858298 +1 118.0324842 +1 104.4602594 +1 1 2 3
O 2.35657000 +1 93.3105713 +1 84.1036843 +1 1 2 4
O 2.48004543 +1 80.5566132 +1 162.5859755 +1 1 2 5
O 2.32785794 +1 98.1805905 +1 116.6903991 +1 1 6 2
H 0.99063599 +1 104.0851789 +1 174.6301642 +1 7 1 6
H 0.98249815 +1 108.1784709 +1 108.6386933 +1 7 1 8
H 0.97695108 +1 114.1794985 +1 -24.4792568 +1 4 1 2
H 0.98351658 +1 108.4471586 +1 -116.5012362 +1 4 1 10
H 0.97326245 +1 115.6506817 +1 -55.9634712 +1 6 1 2
H 0.97262289 +1 115.3601463 +1 121.5069482 +1 6 1 12
H 0.99903765 +1 99.8396804 +1 -11.5559632 +1 3 1 2
H 0.99294499 +1 106.1710250 +1 -105.7425080 +1 3 1 14
H 0.97762276 +1 113.3752532 +1 1.8201531 +1 5 1 2
H 0.97646493 +1 113.2889614 +1 -119.0669351 +1 5 1 16