PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
kno3.2h2or
2684 KNO3.2H2O (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
KNO3.2H2O
<K-O(NO2)> <N-O> <N-O-K> <N=O><><> <K-O(H2)> GR=PW91D GWT=0.2
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.70092900 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.30006100 +1 97.2816030 +1 0.0000000 +0 2 1 0
O 1.29559800 +1 115.1007186 +1 -0.6181461 +1 3 2 1
O 2.72392200 +1 56.1110537 +1 -168.2243867 +1 1 2 3
H 2.35191043 +1 172.3204531 +1 -137.0967582 +1 4 3 2
H 1.50531276 +1 65.2503353 +1 -132.2162831 +1 6 4 3
O 1.20384228 +1 122.5510284 +1 179.7824042 +1 3 2 4
H 0.97464861 +1 109.9621442 +1 52.1382989 +1 5 1 2
H 0.97138367 +1 111.7043002 +1 -59.6139411 +1 5 1 2
O 0.96994495 +1 38.9036384 +1 -126.3948854 +1 7 6 4