Time stamp: Sun Jul 12 17:28:18 2020 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 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 16.46 kcal/mol, for 22 solids
Average unsigned error in PM6-D3H4 HoF: 22.27 kcal/mol, for 21 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
     2  (JSmol)     0.0        17.9        -.-       69.3    -.-   Lithium (Li) (ICSD 77370)
     5  (JSmol)   -45.6       -34.1      -38.4       41.1   71.0   Lithium borohydride (XIHFAW)
    13  (JSmol)                -2.7       23.1        7.8   13.9   Lithium acetylide (Li2C2) (ICSD 89535)
    48  (JSmol)   -42.9       -17.2      -74.0       27.6   17.8   Lithium amide (LiNH2) (ICSD 51679)
    85  (JSmol)  -115.9      -100.7     -106.2       15.3   16.3   Lithium hydroxide (LiOH) (ICSD 27543)
    86  (JSmol)  -143.1      -152.5     -144.3        7.1   11.9   Lithium oxide (Li2O) (ICSD 173180)
   123  (JSmol)              -170.7     -173.8       22.0   18.3   Lithium hydroxide hydrate (LiOH (H2O))
   128  (JSmol)  -246.7      -276.7     -263.8        4.8   10.6   Lithium metaborate (LiBO2) (ICSD 34256)
   174  (JSmol)  -290.6      -300.5     -286.5       29.7   43.5   Zabuyelite Li2CO3
   186  (JSmol)  -115.5      -114.5     -114.5        5.7   19.6   Lithium nitrate (LiNO3) (ICSD 67981)
   206  (JSmol)              -319.3     -299.0       24.0   23.1   Lithium acetate (Li(CH3COO) 2(H2O))
   318  (JSmol)  -147.2      -168.4     -140.5       44.8    4.3   LiF
   327  (JSmol)  -543.4      -562.1     -497.5       36.7   31.1   Lithium tetrafluoroberyllate (Li2BeF4) (ICSD 37163)
   378  (JSmol)  -284.1      -303.9     -261.5       34.2   10.8   Lithium aluminum oxide (LiAlO2) (ICSD 1400353)
   385  (JSmol)  -808.7      -833.4     -811.5        9.6   27.1   Lithium hexafluoroaluminate (Li3AlF6) (ICSD 34672)
   406  (JSmol)  -394.2      -408.7     -346.9       15.7   37.5   Lithium silicate (Li2SiO3) (ICSD 853)
   422  (JSmol)  -612.1      -625.2     -541.3       15.5   34.1   Li2Si2O5
   428  (JSmol)              -723.9     -722.3       13.7   58.7   Spodumene ((LiAl(SiO3)2)
   438  (JSmol)             -1177.7    -1100.0       18.7   14.9   Petalite (LiAlSi4O10)
   450  (JSmol)              -297.4     -267.8       24.7   34.0   catena-Lithium phosphate (LiPO3) (ICSD 1121553)
   451  (JSmol)  -500.9      -471.0     -419.3       28.5   38.6   Lithiophosphate (Li3PO4)
   461  (JSmol)              -562.1     -534.9       25.6   28.0   Lithium hexafluorophosphate (LiPF6) (ICSD 74830)
   466  (JSmol)              -455.1     -489.0       57.2   34.9   Lithium disodium phosphate (LiNa2PO4) (ICSD 69967)
   503  (JSmol)             -1507.7    -1383.9       29.3   29.1   Tetralithium Tetrametaphosphate Pentahydrate (Li4P4O12 5(H2O))
   509  (JSmol)             -1750.1    -1592.9       33.9   25.5   Hexa(lithium phosphate) (Li6(P6O18)) (ICSD 1414858)
   510  (JSmol)             -1735.5    -1597.5       28.8   33.0   Lithium cyclohexaphosphate (Li6(P6O18))
   512  (JSmol)  -105.5      -106.2     -131.6        3.5    0.7   Lithium sulfide (Li2S) (ICSD 642291)
   527  (JSmol)  -343.3      -352.5     -323.8       13.2   24.6   Lithium sulfate (Li2SO4) (ICSD 23723)
   528  (JSmol)              -259.4     -250.2       14.8   24.1   Lithium naphthalene sulfonate
   535  (JSmol)              -413.4     -387.8       15.6   18.5   Lithium sulfate hydrate (Li2SO4 H2O) (ICSD 201531)
   582  (JSmol)   -97.7      -105.8     -110.1       19.8    5.2   LiCl
   600  (JSmol)   -91.0      -137.8     -116.3       36.6   46.7   Lithium perchlorate (LiClO4) (ICSD 413238)
   797  (JSmol)  -399.3      -380.5     -381.0       25.1   26.8   Lithium titanium oxide (Li2TiO3) (ICSD 15150)
   850  (JSmol)              -336.5     -316.7       35.2   30.1   Lithium chromate (Li2CrO4) (ICSD 1972)
   859  (JSmol)              -582.2     -616.1       21.3   23.6   Lithium hexafluorochromium(iv) (Li2CrF6)
   957  (JSmol)              -223.0     -370.7       28.1   96.0   Lithium tetracarbonyl-cobalt (FUBYUW)
  1123  (JSmol)              -498.3     -475.0       36.7   22.9   Lithium hexafluoroarsenate (LiAsF6) (ICSD 74831)
  1173  (JSmol)   -83.9       -97.1      -90.8        3.2    1.2   LiBr
  1320  (JSmol)              -610.1     -707.5       61.1   78.9   Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
  1350  (JSmol)               -77.3      -35.4       22.7   17.7   bis(Tetramethylethylenediamine-lithium) hexamethyl-zirconium (JAMWOJ)
  1371  (JSmol)              -167.1     -141.4       29.2   25.9   tris(Diethyl ether)-lithium hexamethyl-niobium(v) (POZJAP)
  1377  (JSmol)              -364.3     -327.9        4.4    9.3   Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
  1382  (JSmol)              -342.8     -310.3       14.0   30.8   Lithium molybdate (Li2MoO4) (ICSD 92904)
  1614  (JSmol)              -494.5     -464.8       23.0   27.9   Lithium hexafluoroantimonate (LiSbF6) (ICSD 23924)
  1683  (JSmol)   -64.6       -61.8      -74.5       39.3    0.9   LiI
  1684  (JSmol)              -124.7     -140.5       40.0   14.2   Lithium iodide hydrate (LiI H2O) (ICSD 86231)
  1820  (JSmol)             -2016.9    -2079.4       41.1   49.6   Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
  1917  (JSmol)              -100.4     -474.4       12.0   11.5   Trilithium dilanthanum nitrate trihydrate (ICSD 39514)
  2005  (JSmol)               222.6     -148.6       21.9   19.0   Yb Complex Sparkle (RENXIR)
  2010  (JSmol)             -1047.3    -1300.2       25.6   35.0   (mu-2-1,4,7,10-Tetra-azacyclododecane-1,4,7-triacetato-10-methyl hydrogen phosphonato)-triaqua-lithium-lutetium(iii) dihydrate (LARLAS)
  2015  (JSmol)               150.7       49.7       24.7   24.2   Lu Complex Sparkle (FAZDIT)
  2019  (JSmol)               415.5     -137.9       16.8    9.9   Lu Complex Sparkle (TABCOO)
  2075  (JSmol)              -138.3      -83.3       29.4   29.7   tris(Diethyl ether)-lithium hexamethyl-tantalum(v) (POZHUH)
  2081  (JSmol)              -241.4      -60.9       18.3   28.1   (Diethyl ether)-lithium heptamethyl-tungsten (RETNEJ)
  2378  (JSmol)              -278.4     -223.3       66.9   87.4   Lithium hexafluorobismuthate (LiBiF6) (ICSD 15119)