PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
al(iii)(h2o)4(oh)2r
1827 Al(III)(H2O)4(OH)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=1 PM7
Al(III)(H2O)4(OH)2
<Al-O(H)> <Al-O(H2)> GR=PW91D
Al 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.76811100 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.07975900 +1 89.3397413 +1 0.0000000 +0 1 2 0
O 2.03581283 +1 89.4796503 +1 90.0934540 +1 1 2 3
O 2.03597605 +1 89.6394595 +1 90.5246628 +1 1 2 4
O 2.03638382 +1 89.7438382 +1 90.5047043 +1 1 2 5
O 1.75126330 +1 90.2009947 +1 -179.3198985 +1 1 6 2
H 0.89276987 +1 179.8695680 +1 -46.9725158 +1 2 1 3
H 0.89486223 +1 179.9382307 +1 136.6366901 +1 7 1 4
H 1.01395955 +1 97.3798566 +1 36.9421490 +1 4 1 2
H 1.01289279 +1 97.7068479 +1 104.8406232 +1 4 1 10
H 1.01325211 +1 97.5679970 +1 143.0448402 +1 6 1 2
H 1.01334747 +1 97.6560220 +1 -104.9161131 +1 6 1 12
H 1.00883151 +1 97.4334097 +1 142.3988683 +1 3 1 2
H 1.00900336 +1 97.4684138 +1 -104.8800879 +1 3 1 14
H 1.01440487 +1 97.3211125 +1 36.6683414 +1 5 1 2
H 1.01285296 +1 97.8063192 +1 104.8107337 +1 5 1 16