PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)5.oh
2686 K(+)(H2O)5.OH
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ΔHf: -370.8 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.
PM7
K(+)(H2O)5.OH
H=-370.8 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.18608249 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.67396193 +1 34.8830851 +1 0.0000000 +0 1 2 0
O 2.85755805 +1 65.1307886 +1 9.9488919 +1 1 2 3
O 3.07378087 +1 86.6802636 +1 37.3593533 +1 4 1 2
O 2.46985433 +1 66.7259482 +1 39.6665529 +1 5 4 1
O 2.82304667 +1 37.3199799 +1 -137.0954346 +1 1 2 4
H 0.93742922 +1 144.1659436 +1 -156.5011640 +1 2 1 3
H 1.09928121 +1 68.3363276 +1 -57.7858547 +1 2 1 4
H 0.96936233 +1 74.6013487 +1 -31.9080188 +1 3 1 2
H 0.99006286 +1 73.9442273 +1 105.5822434 +1 3 1 10
H 0.99388988 +1 116.8520891 +1 -65.1333764 +1 4 1 5
H 0.97063131 +1 101.9746667 +1 107.7783594 +1 4 1 12
H 0.92568124 +1 158.0600289 +1 89.5636004 +1 5 4 6
H 0.93162791 +1 105.0894112 +1 103.2687047 +1 6 5 4
H 1.11583715 +1 3.0066738 +1 94.5116956 +1 6 5 15
H 1.01330333 +1 104.2392818 +1 -3.9022147 +1 7 1 2
H 0.94602044 +1 134.7632506 +1 128.1712338 +1 7 1 17