PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
khco3.2h2o
2681 KHCO3.2H2O
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ΔHf: -296.3 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
KHCO3.2H2O
H=-296.3 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 5.29305035 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.99243531 +1 30.0408777 +1 0.0000000 +0 1 2 0
O 1.25228526 +1 60.6903938 +1 -176.3513314 +1 3 1 2
O 1.26764376 +1 61.9371362 +1 -178.0134378 +1 3 1 4
O 4.96085461 +1 73.2976384 +1 9.1398041 +1 1 2 3
H 0.95458683 +1 105.6073143 +1 -105.0201663 +1 2 1 3
H 0.98528139 +1 14.7459580 +1 -90.2671536 +1 2 1 7
O 1.34831780 +1 119.1235615 +1 178.0696810 +1 3 5 1
H 0.95135891 +1 122.2143497 +1 -5.2039932 +1 6 1 2
H 0.96722464 +1 19.9178869 +1 -29.9312850 +1 6 1 5
H 1.01518882 +1 111.8263481 +1 176.3876184 +1 9 3 4