PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
lihso4.2h2or
2193 LiHSO4.2H2O (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.
SHIFT=80 PM7
LiHSO4.2H2O
<> <Li-S> GR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.53997498 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.66658400 +1 104.6964186 +1 0.0000000 +0 1 2 0
O 1.47867621 +1 64.9138609 +1 174.0357597 +1 3 1 2
O 1.50138944 +1 42.2015176 +1 -164.3406649 +1 3 1 4
O 1.66689567 +1 103.4625995 +1 -94.8268285 +1 3 1 5
O 2.21926808 +1 154.4579713 +1 168.7560986 +1 1 2 3
H 0.97689592 +1 78.2926399 +1 -12.1865995 +1 2 1 3
H 0.95171238 +1 134.3130641 +1 100.1906348 +1 2 1 8
O 1.44349976 +1 149.2075825 +1 153.4934380 +1 3 1 6
H 0.94638567 +1 154.1067319 +1 -33.9671758 +1 7 1 2
H 0.98867434 +1 91.7987122 +1 -137.3921282 +1 7 1 11
H 0.96315264 +1 115.4201165 +1 165.6505509 +1 6 3 1