PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
nano3.2h2or
1698 NaNO3.(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
NaNO3.(H2O)2
<Na-O(NO2)> <N-O> <N-O-Na> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.34188200 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.30511100 +1 93.1822750 +1 0.0000000 +0 2 1 0
O 1.26130757 +1 116.0237333 +1 0.9080411 +1 3 2 1
O 2.82030356 +1 61.5897917 +1 124.1306377 +1 1 2 3
H 3.08176423 +1 94.3151404 +1 -175.5225297 +1 1 2 5
H 1.51386040 +1 71.9139567 +1 106.6415651 +1 6 1 2
O 1.20563332 +1 121.4346001 +1 178.8949586 +1 3 2 4
H 0.94953108 +1 166.3312756 +1 103.7743850 +1 5 1 2
H 0.97233167 +1 77.6558859 +1 -110.1121813 +1 5 1 9
O 0.97265653 +1 38.4534772 +1 50.3798337 +1 7 6 1