Accuracy
trans-tl(iii)i2(h2o)4(plus)r
8064 trans-Tl(III)I2(H2O)4(+) (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=1 PM7
trans-Tl(III)I2(H2O)4(+)
<Tl-I> <Tl-O> GR=PW91D
Tl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.88827000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.75717900 +1 92.0964787 +1 0.0000000 +0 1 2 0
O 4.72883388 +1 118.3778606 +1 13.2193333 +1 1 2 3
O 4.07110844 +1 67.8328797 +1 -89.9411838 +1 1 2 4
O 2.31362504 +1 103.4118393 +1 14.7098246 +1 1 2 5
I 2.94918041 +1 95.2906593 +1 176.7372265 +1 1 6 2
H 0.95837544 +1 115.1384524 +1 89.6224169 +1 4 1 2
H 0.95923477 +1 136.9013374 +1 164.4239664 +1 4 1 8
H 1.00053903 +1 111.9394110 +1 -21.9354810 +1 6 1 2
H 0.99094248 +1 102.1086268 +1 109.8751215 +1 6 1 10
H 0.96014620 +1 125.0484302 +1 14.7493436 +1 3 1 2
H 0.98058453 +1 120.3256064 +1 140.6661729 +1 3 1 12
H 0.96061824 +1 132.9485953 +1 65.5367209 +1 5 1 2
H 0.96235876 +1 120.8134960 +1 -175.6171067 +1 5 1 14