Accuracy
nahco3.2h2or
1694 NaHCO3.(H2O)2 (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
NaHCO3.(H2O)2
<Na-O(H2)> <Na-C> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.41378000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.65216100 +1 91.0405326 +1 0.0000000 +0 1 2 0
O 1.24703943 +1 61.8555549 +1 160.9934268 +1 3 1 2
O 1.25698549 +1 64.2753187 +1 -175.9781322 +1 3 1 4
O 2.70717165 +1 178.8597383 +1 -159.3464153 +1 1 2 3
H 0.97824392 +1 102.5705326 +1 -42.2471618 +1 2 1 3
H 0.97564310 +1 105.0771166 +1 104.9496502 +1 2 1 7
O 1.36788465 +1 117.4025752 +1 176.1830831 +1 3 5 1
H 0.94949255 +1 165.2184803 +1 -25.2156392 +1 6 1 2
H 0.97453801 +1 88.2103731 +1 15.6204646 +1 6 1 5
H 0.98806102 +1 110.9342815 +1 -176.9169267 +1 9 3 4