Accuracy
al(iii)(h2o)4(oh)2
1824 Al(III)(H2O)4(OH)2
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Geometry predicted using PM7
ΔHf: -256.8 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=1 PM7
Al(III)(H2O)4(OH)2
H=-256.8 HR=PW91D
Al 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.75581311 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.04395846 +1 90.1058411 +1 0.0000000 +0 1 2 0
O 2.04333892 +1 89.9108820 +1 89.7368796 +1 1 2 3
O 2.04231595 +1 89.6394994 +1 90.3670503 +1 1 2 4
O 2.04235220 +1 90.3932830 +1 89.9091803 +1 1 2 5
O 1.75573562 +1 89.6310540 +1 179.8910267 +1 1 6 2
H 0.89450149 +1 179.7194746 +1 -46.4174547 +1 2 1 3
H 0.89424056 +1 179.5682718 +1 137.1182743 +1 7 1 4
H 1.01312297 +1 97.2699662 +1 37.2566071 +1 4 1 2
H 1.01200048 +1 97.9484285 +1 104.8037273 +1 4 1 10
H 1.01242748 +1 97.8013325 +1 143.5578901 +1 6 1 2
H 1.01154962 +1 98.2009200 +1 -105.0269432 +1 6 1 12
H 1.01288058 +1 97.2074032 +1 143.3148843 +1 3 1 2
H 1.01243050 +1 97.4062603 +1 -104.8128800 +1 3 1 14
H 1.01307600 +1 97.1661393 +1 36.5404101 +1 5 1 2
H 1.01234498 +1 97.6798591 +1 104.8472726 +1 5 1 16