PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
khso4.2h2or
2709 KHSO4.2H2O (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
KHSO4.2H2O
<K-O(SO3)> <><> <K-O(H2)> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.83706900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.39145351 +1 61.4296837 +1 0.0000000 +0 2 1 0
O 2.84470200 +1 103.8375295 +1 12.3971025 +1 1 2 3
S 1.49801070 +1 36.6557825 +1 -173.5835209 +1 3 2 1
O 1.67177527 +1 104.1855974 +1 110.7113553 +1 5 3 2
O 3.05422557 +1 54.8559112 +1 156.1444457 +1 1 2 3
H 0.97525752 +1 101.9561793 +1 -63.8284743 +1 4 1 2
H 0.97783062 +1 99.7235938 +1 38.3370960 +1 4 1 2
O 1.44779235 +1 117.5524875 +1 -135.2469568 +1 5 3 2
H 0.94631735 +1 161.0060504 +1 -148.9828453 +1 7 1 2
H 0.98259859 +1 90.4196862 +1 -0.8922373 +1 7 1 2
H 0.96266463 +1 114.9137768 +1 123.4898872 +1 6 5 3