HoF Errors: < 2 kcal/mol   < 5 kcal/mol   < 10 kcal/mol   < 20 kcal/mol   < 50 kcal/mol.   Geometries: 0: good, 100: bad

Comparison of Structures of 55 Lithium-containing Solids predicted using PM7 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

Average unsigned error in PM7 HoF: 16.19 kcal/mol, for 22 solids
Average unsigned error in PM6 HoF: 31.89 kcal/mol, for 22 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6 
     2   (JSmol)     0.0        17.4     -113.8       69.3   99.9  Lithium (Li) (ICSD 77370)
     5   (JSmol)   -45.6       -31.3      -63.1       29.4   64.5  Lithium borohydride (XIHFAW)
    13   (JSmol)                 0.2       29.0        2.2    9.9  Lithium acetylide (Li2C2) (ICSD 89535)
    48   (JSmol)   -42.9       -15.7      -23.8       30.7   17.3  Lithium amide (LiNH2) (ICSD 51679)
    80   (JSmol)  -115.9      -101.1     -100.9       12.8   16.6  Lithium hydroxide (LiOH) (ICSD 27543)
    81   (JSmol)  -143.1      -154.9     -139.7        7.4    6.3  Lithium oxide (Li2O) (ICSD 173180)
   113   (JSmol)              -170.0     -163.7       18.2   20.4  Lithium hydroxide hydrate (LiOH (H2O))
   118   (JSmol)  -246.7      -278.0     -259.2        5.2   10.7  Lithium metaborate (LiBO2) (ICSD 34256)
   161   (JSmol)  -290.6      -293.8     -274.9        1.6   18.2  Zabuyelite Li2CO3
   172   (JSmol)  -115.5      -114.4     -109.7        5.8   20.1  Lithium nitrate (LiNO3) (ICSD 67981)
   188   (JSmol)              -314.7     -293.2       13.2   21.1  Lithium acetate (Li(CH3COO) 2(H2O))
   279   (JSmol)  -147.2      -167.1     -138.2       44.8    1.5  LiF
   288   (JSmol)  -543.4      -561.7     -658.3       35.0   33.4  Lithium tetrafluoroberyllate (Li2BeF4) (ICSD 37163)
   339   (JSmol)  -284.1      -304.5     -255.1       34.9   10.8  Lithium aluminum oxide (LiAlO2) (ICSD 1400353)
   346   (JSmol)  -808.7      -834.0     -798.8       10.9   23.1  Lithium hexafluoroaluminate (Li3AlF6) (ICSD 34672)
   367   (JSmol)  -394.2      -406.6     -341.7       14.8   38.1  Lithium silicate (Li2SiO3) (ICSD 853)
   383   (JSmol)  -612.1      -625.5     -532.8       20.2   34.1  Li2Si2O5
   389   (JSmol)              -724.7     -713.2       13.4   58.7  Spodumene ((LiAl(SiO3)2)
   399   (JSmol)             -1177.2    -1082.5       15.1   15.0  Petalite (LiAlSi4O10)
   411   (JSmol)              -296.6     -262.4       25.6   34.5  catena-Lithium phosphate (LiPO3) (ICSD 1121553)
   413   (JSmol)  -500.9      -472.3     -412.6       29.7   40.6  Lithiophosphate (Li3PO4)
   422   (JSmol)              -562.8     -529.8       23.7   21.3  Lithium hexafluorophosphate (LiPF6) (ICSD 74830)
   428   (JSmol)              -453.4     -481.3       51.5   34.3  Lithium disodium phosphate (LiNa2PO4) (ICSD 69967)
   464   (JSmol)             -1448.7    -1358.6       18.1   28.9  Tetralithium Tetrametaphosphate Pentahydrate (Li4P4O12 5(H2O))
   470   (JSmol)             -1750.5    -1563.4       32.8   27.4  Hexa(lithium phosphate) (Li6(P6O18)) (ICSD 1414858)
   471   (JSmol)             -1743.9    -1563.5       28.7   28.9  Lithium cyclohexaphosphate (Li6(P6O18))
   472   (JSmol)  -105.5      -107.2     -126.0        1.0    0.0  Lithium sulfide (Li2S) (ICSD 642291)
   486   (JSmol)  -343.3      -350.0     -317.8        6.0   25.7  Lithium sulfate (Li2SO4) (ICSD 23723)
   488   (JSmol)              -261.3     -238.8       15.7   21.9  Lithium naphthalene sulfonate
   494   (JSmol)              -410.7     -375.0       12.3   19.1  Lithium sulfate hydrate (Li2SO4 H2O) (ICSD 201531)
   531   (JSmol)   -97.7      -106.4     -107.4       18.9    1.0  LiCl
   550   (JSmol)   -91.0      -133.2     -112.1       16.4   46.1  Lithium perchlorate (LiClO4) (ICSD 413238)
   732   (JSmol)  -399.3      -380.5     -373.5       23.7   28.3  Lithium titanium oxide (Li2TiO3) (ICSD 15150)
   783   (JSmol)              -336.0     -306.8       30.7   31.5  Lithium chromate (Li2CrO4) (ICSD 1972)
   794   (JSmol)              -513.8     -608.3       21.5   17.8  Lithium hexafluorochromium(iv) (Li2CrF6)
   890   (JSmol)              -223.8     -350.9       27.7   94.7  Lithium tetracarbonyl-cobalt (FUBYUW)
  1057   (JSmol)              -499.0     -469.2       35.9   15.1  Lithium hexafluoroarsenate (LiAsF6) (ICSD 74831)
  1104   (JSmol)   -83.9      -100.2      -89.6        1.1    1.7  LiBr
  1258   (JSmol)              -571.9     -686.1       16.8   64.3  Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
  1276   (JSmol)               -86.0      -87.8       16.0   18.7  bis(Tetramethylethylenediamine-lithium) hexamethyl-zirconium (JAMWOJ)
  1294   (JSmol)              -159.4     -186.3       31.8   24.1  tris(Diethyl ether)-lithium hexamethyl-niobium(v) (POZJAP)
  1311   (JSmol)              -369.9     -308.5        9.1    8.9  Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
  1318   (JSmol)              -342.9     -303.1       17.6   30.7  Lithium molybdate (Li2MoO4) (ICSD 92904)
  1542   (JSmol)              -494.4     -457.0       12.2   20.4  Lithium hexafluoroantimonate (LiSbF6) (ICSD 23924)
  1607   (JSmol)   -64.6       -62.4      -72.0       30.1    0.7  LiI
  1609   (JSmol)              -125.2     -138.0       35.7    9.9  Lithium iodide hydrate (LiI H2O) (ICSD 86231)
  1754   (JSmol)             -2012.0    -2018.8       40.7   42.0  Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
  1849   (JSmol)             -1740.8    -2059.5        8.9   12.3  Trilithium dilanthanum nitrate trihydrate (ICSD 39514)
  1936   (JSmol)               241.3      -96.4       19.0   18.8  Yb Complex Sparkle (RENXIR)
  1943   (JSmol)              -763.7     -957.1       32.4   21.8  Lu Complex Sparkle (FAZDIT)
  1944   (JSmol)              -502.1    -1029.2        9.5   11.4  Lu Complex Sparkle (TABCOO)
  1948   (JSmol)             -1041.8    -1260.5       21.5   34.2  (mu-2-1,4,7,10-Tetra-azacyclododecane-1,4,7-triacetato-10-methyl hydrogen phosphonato)-triaqua-lithium-lutetium(iii) dihydrate (LARLAS)
  1988   (JSmol)              -126.8     -130.2       31.3   28.9  tris(Diethyl ether)-lithium hexamethyl-tantalum(v) (POZHUH)
  2014   (JSmol)              -241.6      -97.2       19.1   25.8  (Diethyl ether)-lithium heptamethyl-tungsten (RETNEJ)
  2304   (JSmol)              -277.5     -206.1       66.5   87.3  Lithium hexafluorobismuthate (LiBiF6) (ICSD 15119)