Accuracy

libo2   1043 LiBO2

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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
  1043 LiBO2 LiBO2
  1044 O-B-B-OB2O2
  1045 O-B-B-O (Geo)B2O2
  1046 Carbon dioxideCO2
  1047 Carbon dioxide (Geo)CO2
  1048 Formate, anionHCO2
  1049 Formic acidCH2O2
  1050 Formic acid (Geo)CH2O2
  1051 trans Glyoxal (Geo)C2H2O2
  1052 trans GlyoxalC2H2O2
  1053 Acetate, anionC2H3O2


ΔHf: -158.3 kcal/mol,     REF: D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
  
 PM7
LiBO2
 H=-158.3 HR=WEPS1982
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.05252712 +1    0.0000000 +0    0.0000000 +0     1     0     0
 XX     1.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
  B     1.20435437 +1    0.1538751 +1  180.0000000 +0     2     1     3
  O     1.27597772 +1  140.3738159 +1    0.0000447 +1     4     3     1