PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
na(plus)(h2o)6r
1700 Na(+)(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=1 PM7
Na(+)(H2O)6
<Na-O> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.48525400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 6.71465267 +1 -26.2722797 +1 0.0000000 +0 1 2 0
O 4.48633116 +1 30.7293686 +1 -31.8373632 +1 1 2 3
O 4.20040715 +1 170.5624229 +1 -119.4794811 +1 1 2 4
O 2.45926505 +1 139.8057591 +1 -65.9119759 +1 1 2 5
H 0.99083229 +1 122.0406948 +1 30.9387186 +1 2 1 3
H 0.95863649 +1 140.4228563 +1 -30.7030373 +1 3 1 2
H 0.95404340 +1 116.4632745 +1 -100.8401223 +1 4 1 2
H 0.96619193 +1 123.3808668 +1 14.8624591 +1 5 1 2
H 0.95505502 +1 135.6409855 +1 -18.9761293 +1 6 1 2
O 2.47000919 +1 74.3732931 +1 -168.8648855 +1 1 6 2
H 0.95452035 +1 135.7801864 +1 -8.1526273 +1 12 1 3
H 0.95927170 +1 112.5715453 +1 -169.2121766 +1 3 1 8
H 0.96558037 +1 116.6814721 +1 176.7710566 +1 12 1 13
H 0.96644098 +1 116.9076516 +1 -175.0564989 +1 6 1 11
H 0.96588066 +1 130.7756642 +1 -179.5034538 +1 5 1 10
H 0.95312923 +1 131.4215974 +1 -167.7724486 +1 2 1 7
H 0.97204998 +1 135.8214050 +1 162.6399999 +1 4 1 9