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)