Accuracy

lioh.h2or   1032 LiOH.H2O (Geo)

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    #  Species Formula
  1022 CEB (Torsion angle) (Geo)C13H12N2O
  1023 1D88_B3P (Torsion angle) (Geo)C14H14N2O
  1024 4-Amino-2(1H)-pyrimidinoneC4H5N3O
  1025 2ME_B3P (Torsion angle) (Geo)C22H26N4O
  1026 Oxygen, triplet state (Geo)O2
  1027 Oxygen (Singlet)O2
  1028 Oxygen (Triplet)O2
  1029 Hydrogen peroxide (Geo)H2O2
  1030 Hydrogen peroxideH2O2
  1031 LiOH.H2OH3LiO2
  1032 LiOH.H2O (Geo) H3LiO2
  1033 Li(+)(H2O)2H4LiO2
  1034 Li(+)(H2O)2 (Geo)H4LiO2
  1035 Lithium peroxideLi2O2
  1036 Lithium hydroxide dimerH2Li2O2
  1037 Beryllium di-hydroxideH2BeO2
  1038 BO2.BO2
  1039 BO2. (Geo)BO2
  1040 Boron oxide hydroxideHBO2
  1041 HOBOHBO2
  1042 Dihydroxyborane(1)H3BO2


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
LiOH.H2O
 <Li-O(H)> <Li-O(H2)> GR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.65076500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.99632300 +1  175.9121339 +1    0.0000000 +0     1     2     0
  H     0.87885259 +1  178.7028958 +1   80.9282915 +1     2     1     3
  H     0.96267031 +1  128.6075120 +1 -164.5055563 +1     3     1     2
  H     0.96329099 +1  126.3102275 +1  177.6719786 +1     3     1     5