PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)5.brr
4145 Li(+)(H2O)5.Br (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.Br
<Li-O> <><> <><><> <Li-Br> GR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.20540400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.00340658 +1 107.0703791 +1 0.0000000 +0 1 2 0
O 3.91111449 +1 107.8468096 +1 74.2738638 +1 1 2 3
Br 3.18704000 +1 69.2590037 +1 -38.9968310 +1 1 2 4
O 2.22465718 +1 114.5841315 +1 82.9869997 +1 1 2 5
O 2.15561066 +1 124.0867492 +1 -156.6492040 +1 1 2 6
H 0.95499121 +1 134.6783177 +1 -151.6990987 +1 2 1 3
H 0.98229162 +1 107.5801273 +1 133.2537781 +1 2 1 8
H 0.97133334 +1 90.1835909 +1 -2.4168775 +1 3 1 2
H 0.96954503 +1 79.4639076 +1 103.3176511 +1 3 1 10
H 0.94805316 +1 176.9977326 +1 150.7311432 +1 4 1 2
H 0.97479637 +1 75.9200805 +1 172.4918312 +1 4 1 12
H 0.98163187 +1 109.4852342 +1 -92.0966853 +1 6 1 2
H 0.95105452 +1 140.0525439 +1 147.5729029 +1 6 1 14
H 0.95029690 +1 140.9575011 +1 -124.7381915 +1 7 1 2
H 0.99869368 +1 113.0608052 +1 -163.5717628 +1 7 1 16