PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(tl(iii)i(h2o)5)(2plus)
8062 [Tl(III)I(H2O)5](2+)
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ΔHf: 174.8 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=2 PULAY PM7
[Tl(III)I(H2O)5](2+)
H=174.8 HR=PW91D
Tl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 43.10129917 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.71966587 +1 50.2530665 +1 0.0000000 +0 1 2 0
O 2.60233411 +1 128.3808993 +1 69.3236860 +1 1 2 3
O 2.72925425 +1 63.2464629 +1 89.4119535 +1 1 2 4
O 2.72160252 +1 120.8385036 +1 107.3151471 +1 1 2 5
O 4.70964215 +1 145.9241859 +1 -164.8584825 +1 1 2 6
H 0.95795300 +1 129.8143839 +1 -45.4218452 +1 4 1 2
H 0.97683319 +1 124.7062496 +1 -175.0406614 +1 4 1 8
H 0.96421982 +1 126.2712340 +1 142.1016734 +1 6 1 2
H 0.96400948 +1 128.6699907 +1 174.2847459 +1 6 1 10
H 0.96445746 +1 128.0759494 +1 -97.2581310 +1 3 1 2
H 0.96395436 +1 127.0784208 +1 176.6162118 +1 3 1 12
H 0.96384906 +1 126.3415665 +1 -100.8292637 +1 5 1 2
H 0.96387508 +1 128.7887201 +1 -179.0352525 +1 5 1 14
H 0.95973005 +1 127.4071454 +1 -88.0989175 +1 7 1 4
H 0.95964202 +1 126.4795671 +1 -179.6363450 +1 7 1 16