PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
kno3.2h2o
2683 KNO3.2H2O
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ΔHf: -199.3 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
KNO3.2H2O
H=-199.3 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.42071553 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 3.22308528 +1 63.4331767 +1 0.0000000 +0 1 2 0
O 1.26265508 +1 58.7424133 +1 -126.7679061 +1 3 1 2
O 1.27233763 +1 56.3576433 +1 175.7180474 +1 3 1 4
O 3.18671634 +1 129.2227857 +1 -29.5268003 +1 1 2 3
H 0.95263592 +1 129.1324254 +1 -102.9559425 +1 2 1 3
H 0.97071859 +1 68.8042854 +1 91.5211458 +1 2 1 7
O 1.20895350 +1 121.8646597 +1 -177.1912841 +1 3 5 1
H 0.97493019 +1 85.1833727 +1 37.5876160 +1 6 1 2
H 0.95967044 +1 105.1337324 +1 -77.6940961 +1 6 1 4