PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
trans-tl(iii)i2(h2o)4(plus)
8064 trans-Tl(III)I2(H2O)4(+)
(Previous)
(Back)
(Next)
ΔHf: -31.4 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
trans-Tl(III)I2(H2O)4(+)
H=-31.4 HR=PW91D
Tl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.93670875 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.42547524 +1 95.0551603 +1 0.0000000 +0 1 2 0
O 4.31047437 +1 126.0852707 +1 15.6398570 +1 1 2 3
O 4.13815776 +1 68.3920131 +1 -103.1899855 +1 1 2 4
O 2.33848901 +1 101.5252164 +1 17.0836445 +1 1 2 5
I 2.94469873 +1 97.0652794 +1 169.2741392 +1 1 6 2
H 0.96092200 +1 125.4501894 +1 -121.1808065 +1 4 1 2
H 0.96031898 +1 127.8386801 +1 -171.7132952 +1 4 1 8
H 0.99890471 +1 113.2048622 +1 -27.7424320 +1 6 1 2
H 0.98058073 +1 108.3398374 +1 114.2993954 +1 6 1 10
H 0.99422077 +1 115.3333920 +1 158.4704691 +1 3 1 2
H 0.96864183 +1 118.5497166 +1 -124.3417679 +1 3 1 12
H 0.96209754 +1 118.3083043 +1 -109.2698758 +1 5 1 2
H 0.96094929 +1 135.5829287 +1 176.8279372 +1 5 1 14