PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(tl(iii)i(h2o)5)(2plus)r
8063 [Tl(III)I(H2O)5](2+) (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 PULAY PM7
[Tl(III)I(H2O)5](2+)
<Tl-I> <Tl-O> GR=PW91D
Tl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.89687400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.63308900 +1 80.4640686 +1 0.0000000 +0 1 2 0
O 2.52353155 +1 146.9324624 +1 90.7908867 +1 1 2 3
O 2.81882047 +1 77.6775920 +1 82.5431402 +1 1 2 4
O 2.54956595 +1 140.6972512 +1 83.9717711 +1 1 2 5
O 4.25578881 +1 176.1574242 +1 -60.2610162 +1 1 2 3
H 0.97017978 +1 135.0546018 +1 20.0370999 +1 4 1 2
H 0.97142259 +1 117.9543551 +1 161.7623471 +1 4 1 8
H 0.97978363 +1 115.9064960 +1 176.6280699 +1 6 1 2
H 0.96224193 +1 137.7104787 +1 173.6547400 +1 6 1 10
H 0.97438583 +1 109.8758093 +1 -176.0052536 +1 3 1 2
H 0.96558348 +1 146.1316298 +1 -173.5786997 +1 3 1 12
H 0.97042650 +1 103.6546478 +1 -165.9695073 +1 5 1 2
H 0.96440827 +1 151.4082838 +1 -165.0419000 +1 5 1 14
H 0.96702852 +1 114.5609368 +1 -4.3918149 +1 7 1 3
H 0.97225971 +1 140.8815715 +1 -177.1380788 +1 7 1 16