PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)(h2o)6r
5425 In(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
In(III)(H2O)6
<In-O> GR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.22530500 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.18921053 +1 89.7467609 +1 0.0000000 +0 1 2 0
O 2.18955165 +1 89.6179538 +1 89.8464325 +1 1 2 3
O 2.18923771 +1 90.0326345 +1 89.7469481 +1 1 2 4
O 2.18886031 +1 89.5328107 +1 90.1401709 +1 1 2 5
O 2.18803355 +1 90.0247178 +1 -179.9934306 +1 1 6 2
H 0.98893270 +1 127.0894428 +1 0.0739089 +1 2 1 3
H 0.98885777 +1 127.1337277 +1 179.9157983 +1 2 1 8
H 0.98889915 +1 127.1490939 +1 0.6350548 +1 7 1 3
H 0.98890368 +1 127.0420970 +1 178.6229023 +1 7 1 10
H 0.98869205 +1 127.0038375 +1 -0.0114277 +1 4 1 2
H 0.98884245 +1 127.2127432 +1 -179.9205500 +1 4 1 12
H 0.98889946 +1 127.0895845 +1 179.9125510 +1 6 1 2
H 0.98863380 +1 127.0896062 +1 -179.9115131 +1 6 1 14
H 0.98874490 +1 127.0956619 +1 90.2036225 +1 3 1 2
H 0.98885423 +1 127.0972546 +1 179.5916031 +1 3 1 16
H 0.98879318 +1 127.1040105 +1 89.8417973 +1 5 1 2
H 0.98871573 +1 127.0948632 +1 -179.5062610 +1 5 1 18