Accuracy
al(iii)(h2o)6r
1827 Al(III)(H2O)6 (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=3 PM7
Al(III)(H2O)6
<Al-O> GR=PW91D
Al 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.95500900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.93528278 +1 89.9625719 +1 0.0000000 +0 1 2 0
O 1.93558816 +1 89.8794281 +1 89.6542563 +1 1 2 3
O 1.93561475 +1 89.9318332 +1 90.3493138 +1 1 2 4
O 1.93537205 +1 90.1076317 +1 89.7304187 +1 1 2 5
O 1.93594803 +1 89.8766901 +1 179.9399457 +1 1 6 2
H 0.99491746 +1 125.9865057 +1 -0.1279895 +1 2 1 3
H 0.99488359 +1 125.7783557 +1 179.5741420 +1 2 1 8
H 0.99537688 +1 125.8330189 +1 90.9152288 +1 7 1 6
H 0.99534957 +1 125.9642588 +1 179.5694116 +1 7 1 10
H 0.99552687 +1 125.7020796 +1 1.0494152 +1 4 1 2
H 0.99526119 +1 126.0489921 +1 177.6903094 +1 4 1 12
H 0.99548183 +1 125.6656237 +1 178.9608267 +1 6 1 2
H 0.99541619 +1 126.0801502 +1 -177.6834092 +1 6 1 14
H 0.99565678 +1 125.5838062 +1 90.1908645 +1 3 1 2
H 0.99517623 +1 126.2005148 +1 179.6667791 +1 3 1 16
H 0.99561149 +1 125.6304571 +1 89.8199057 +1 5 1 2
H 0.99508401 +1 126.1599800 +1 -179.6926981 +1 5 1 18