Accuracy

lihso4.2h2or   2192 LiHSO4.2H2O (Geo)

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    #  Species Formula
  2182 Dimethyl sulfate (Geo)C2H6O4S
  2183 (CH3O)3SOC3H9O4S
  2184 Diethyl sulfateC4H10O4S
  2185 Dipropyl sulfateC6H14O4S
  2186 Di-n-butyl sulfateC8H18O4S
  2187 Li(I)O4N (BARVOF) (Geo)H16LiC9NO4S
  2188 Li(I)O4N (BARVOF)H16LiC9NO4S
  2189 Li(I)O4N (BARVIZ) (Geo)H24LiC13NO4S
  2190 Li(I)O4N (BARVIZ)H24LiC13NO4S
  2191 LiHSO4.2H2O (corrected for PW91D error in H2SO4)H5LiO6S
  2192 LiHSO4.2H2O (Geo) H5LiO6S
  2193 Sulfur fluorideFS
  2194 SO2FO2FS
  2195 Fluorosulfonic acid (HOSO2F)HO3FS
  2196 Methyl fluorosulfate (Geo)CH3O3FS
  2197 Sulfur difluoride (Geo)F2S
  2198 Sulfur difluorideF2S
  2199 Thiocarbonyl difluoride (Geo)CF2S
  2200 Thiocarbonyl difluorideCF2S
  2201 Thionyl fluoride (Geo)OF2S
  2202 Thionyl fluorideOF2S


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