Time stamp: Thu Mar 11 08:55:57 2021
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: 16.63 kcal/mol, for 22 solids
Average unsigned error in PM6-D3H4 HoF: 22.37 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 17.0 -.- 73.7 -.- Lithium (Li) (ICSD 77370)
5 (JSmol) -45.6 -34.1 -38.8 41.0 71.3 Lithium borohydride (XIHFAW)
13 (JSmol) -2.7 23.1 8.0 13.9 Lithium acetylide (Li2C2) (ICSD 89535)
48 (JSmol) -42.9 -17.3 -76.0 27.5 23.4 Lithium amide (LiNH2) (ICSD 51679)
85 (JSmol) -115.9 -100.7 -106.2 15.2 15.7 Lithium hydroxide (LiOH) (ICSD 27543)
86 (JSmol) -143.1 -151.8 -144.4 7.7 11.9 Lithium oxide (Li2O) (ICSD 173180)
122 (JSmol) -170.1 -173.5 22.6 14.2 Lithium hydroxide hydrate (LiOH (H2O))
127 (JSmol) -246.7 -277.9 -263.8 4.8 10.6 Lithium metaborate (LiBO2) (ICSD 34256)
174 (JSmol) -290.6 -300.3 -286.5 28.0 43.6 Zabuyelite Li2CO3
186 (JSmol) -115.5 -115.0 -114.5 6.0 19.6 Lithium nitrate (LiNO3) (ICSD 67981)
206 (JSmol) -318.6 -297.8 24.1 20.9 Lithium acetate (Li(CH3COO) 2(H2O))
318 (JSmol) -147.2 -168.9 -140.5 44.2 4.3 LiF
327 (JSmol) -543.4 -562.3 -497.4 36.3 31.1 Lithium tetrafluoroberyllate (Li2BeF4) (ICSD 37163)
378 (JSmol) -284.1 -304.0 -261.5 34.0 10.8 Lithium aluminum oxide (LiAlO2) (ICSD 1400353)
385 (JSmol) -808.7 -834.1 -811.9 8.7 26.7 Lithium hexafluoroaluminate (Li3AlF6) (ICSD 34672)
406 (JSmol) -394.2 -409.1 -346.9 16.2 37.5 Lithium silicate (Li2SiO3) (ICSD 853)
422 (JSmol) -612.1 -625.1 -541.3 15.6 34.1 Li2Si2O5
428 (JSmol) -724.1 -722.3 13.7 58.7 Spodumene ((LiAl(SiO3)2)
438 (JSmol) -1177.7 -1100.0 18.7 14.9 Petalite (LiAlSi4O10)
450 (JSmol) -296.9 -273.1 24.7 37.2 catena-Lithium phosphate (LiPO3) (ICSD 1121553)
451 (JSmol) -500.9 -471.8 -419.3 28.6 38.6 Lithiophosphate (Li3PO4)
461 (JSmol) -563.2 -534.9 25.6 28.0 Lithium hexafluorophosphate (LiPF6) (ICSD 74830)
467 (JSmol) -466.9 -489.0 66.5 34.9 Lithium disodium phosphate (LiNa2PO4) (ICSD 69967)
504 (JSmol) -1504.8 -1385.2 29.3 29.4 Tetralithium Tetrametaphosphate Pentahydrate (Li4P4O12 5(H2O))
510 (JSmol) -1753.3 -1592.9 33.9 25.5 Hexa(lithium phosphate) (Li6(P6O18)) (ICSD 1414858)
511 (JSmol) -1735.4 -1597.5 28.7 33.0 Lithium cyclohexaphosphate (Li6(P6O18))
513 (JSmol) -105.5 -106.6 -131.6 3.5 0.7 Lithium sulfide (Li2S) (ICSD 642291)
529 (JSmol) -343.3 -353.9 -323.8 13.7 24.6 Lithium sulfate (Li2SO4) (ICSD 23723)
530 (JSmol) -263.2 -250.2 14.9 24.2 Lithium naphthalene sulfonate
537 (JSmol) -415.0 -387.7 18.4 18.2 Lithium sulfate hydrate (Li2SO4 H2O) (ICSD 201531)
584 (JSmol) -97.7 -106.3 -110.1 19.7 5.3 LiCl
602 (JSmol) -91.0 -139.5 -116.3 37.9 46.7 Lithium perchlorate (LiClO4) (ICSD 413238)
800 (JSmol) -399.3 -380.9 -381.0 25.0 26.9 Lithium titanium oxide (Li2TiO3) (ICSD 15150)
853 (JSmol) -336.5 -316.7 35.5 30.1 Lithium chromate (Li2CrO4) (ICSD 1972)
862 (JSmol) -593.6 -616.1 46.3 23.6 Lithium hexafluorochromium(iv) (Li2CrF6)
960 (JSmol) -223.5 -369.8 28.0 95.9 Lithium tetracarbonyl-cobalt (FUBYUW)
1127 (JSmol) -498.8 -475.0 36.0 22.9 Lithium hexafluoroarsenate (LiAsF6) (ICSD 74831)
1177 (JSmol) -83.9 -97.4 -90.9 3.1 1.0 LiBr
1324 (JSmol) -610.6 -707.5 61.1 78.9 Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
1354 (JSmol) -77.8 -37.5 22.7 18.4 bis(Tetramethylethylenediamine-lithium) hexamethyl-zirconium (JAMWOJ)
1375 (JSmol) -167.2 -141.8 29.2 25.7 tris(Diethyl ether)-lithium hexamethyl-niobium(v) (POZJAP)
1381 (JSmol) -363.9 -327.9 4.4 9.3 Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
1386 (JSmol) -343.0 -310.3 13.9 30.8 Lithium molybdate (Li2MoO4) (ICSD 92904)
1619 (JSmol) -494.5 -464.8 22.7 27.9 Lithium hexafluoroantimonate (LiSbF6) (ICSD 23924)
1690 (JSmol) -64.6 -61.8 -74.5 39.6 1.0 LiI
1691 (JSmol) -124.5 -140.7 39.3 16.7 Lithium iodide hydrate (LiI H2O) (ICSD 86231)
1827 (JSmol) -2019.3 -2079.4 41.1 49.6 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1925 (JSmol) -98.6 -472.7 12.0 11.7 Trilithium dilanthanum nitrate trihydrate (ICSD 39514)
2013 (JSmol) 222.2 -148.8 21.8 19.4 Yb Complex Sparkle (RENXIR)
2018 (JSmol) -1046.0 -1298.5 25.6 35.6 (mu-2-1,4,7,10-Tetra-azacyclododecane-1,4,7-triacetato-10-methyl hydrogen phosphonato)-triaqua-lithium-lutetium(iii) dihydrate (LARLAS)
2023 (JSmol) 148.4 48.7 24.7 28.0 Lu Complex Sparkle (FAZDIT)
2027 (JSmol) 416.2 -140.4 16.6 10.6 Lu Complex Sparkle (TABCOO)
2083 (JSmol) -138.3 -84.1 29.4 29.8 tris(Diethyl ether)-lithium hexamethyl-tantalum(v) (POZHUH)
2089 (JSmol) -241.3 -62.4 18.7 25.5 (Diethyl ether)-lithium heptamethyl-tungsten (RETNEJ)
2386 (JSmol) -278.4 -223.3 66.9 87.4 Lithium hexafluorobismuthate (LiBiF6) (ICSD 15119)