PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
khco3.2h2or
2682 KHCO3.2H2O (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
KHCO3.2H2O
<K-O(CO2)> <><> <K-O(H2)> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.80447300 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.22423938 +1 66.2028437 +1 0.0000000 +0 2 1 0
O 2.84008700 +1 100.1692093 +1 -5.2124259 +1 1 2 3
C 1.24274110 +1 93.1281679 +1 -3.3515025 +1 2 1 3
O 3.04868004 +1 54.4741157 +1 129.8142812 +1 1 2 3
H 0.97473127 +1 102.7691467 +1 -46.8965862 +1 4 1 2
H 0.97421221 +1 102.9259750 +1 57.0493625 +1 4 1 2
O 1.37335237 +1 116.5994788 +1 -172.3502421 +1 5 2 1
H 0.94802095 +1 158.0927209 +1 144.9599041 +1 6 1 2
H 0.98063192 +1 93.1331569 +1 -3.6084958 +1 6 1 2
H 0.98344378 +1 111.5607633 +1 179.3113439 +1 9 5 2