PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
nano3.2h2o
1697 NaNO3.(H2O)2
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ΔHf: -194.0 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
NaNO3.(H2O)2
H=-194.0 HR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.70667544 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.25712351 +1 85.3840643 +1 0.0000000 +0 2 1 0
O 1.27644522 +1 116.9559827 +1 -12.8285740 +1 3 2 1
O 2.56631017 +1 60.5906996 +1 140.2606552 +1 1 2 3
H 3.14460987 +1 92.0003164 +1 171.2882977 +1 1 2 5
H 1.51992239 +1 64.8920663 +1 86.5509031 +1 6 1 2
O 1.21131049 +1 122.6944801 +1 -179.7460751 +1 3 2 4
H 0.95396182 +1 137.0251427 +1 97.5098598 +1 5 1 2
H 0.98100897 +1 87.6179470 +1 -110.1464256 +1 5 1 9
O 0.98009996 +1 38.0035572 +1 48.2228583 +1 7 6 1