PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
nahco3.2h2o
1695 NaHCO3.(H2O)2
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ΔHf: -290.4 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
NaHCO3.(H2O)2
H=-290.4 HR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.43483310 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.78121425 +1 76.9723736 +1 0.0000000 +0 1 2 0
O 1.23305772 +1 73.6624324 +1 179.1210934 +1 3 1 2
O 1.27197579 +1 51.9816461 +1 -179.3089783 +1 3 1 4
O 2.50716860 +1 163.5521515 +1 -15.6953869 +1 1 2 3
H 0.96360419 +1 77.8078094 +1 -50.2814004 +1 2 1 3
H 0.96296192 +1 79.0290657 +1 105.0234476 +1 2 1 7
O 1.36465339 +1 116.2600394 +1 179.6701712 +1 3 5 1
H 0.95050348 +1 148.8293049 +1 135.6451057 +1 6 1 2
H 0.98473814 +1 88.8447619 +1 2.3845224 +1 6 1 5
H 0.98859818 +1 111.2506259 +1 -177.9939394 +1 9 3 4