PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)5.clr
2402 Li(+)(H2O)5.Cl (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.
PM7
Li(+)(H2O)5.Cl
<Li-O> <><> <><><> <Li-Cl> GR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.19753000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.03127064 +1 85.6390440 +1 0.0000000 +0 1 2 0
O 3.54863503 +1 122.1075567 +1 60.0040416 +1 1 2 3
Cl 2.94868700 +1 69.1599333 +1 -13.6099081 +1 1 2 4
O 2.25007549 +1 109.8042120 +1 66.8892346 +1 1 2 5
O 2.18392129 +1 95.3695931 +1 -150.0367748 +1 1 2 6
H 0.96129320 +1 123.7556417 +1 -129.0471211 +1 2 1 3
H 0.98305884 +1 99.8246322 +1 112.5816427 +1 2 1 8
H 0.98276325 +1 75.0549499 +1 39.4574144 +1 3 1 2
H 0.96182642 +1 94.4781621 +1 102.2665070 +1 3 1 10
H 0.94976346 +1 179.9932885 +1 -174.5574174 +1 4 1 2
H 0.98567193 +1 74.1208320 +1 153.3951582 +1 4 1 12
H 0.98435743 +1 100.7761350 +1 -123.2892390 +1 6 1 2
H 0.96162846 +1 116.7960663 +1 110.6708761 +1 6 1 14
H 0.95200379 +1 136.9049189 +1 -64.5216081 +1 7 1 2
H 0.99835249 +1 111.5619601 +1 142.4703687 +1 7 1 16