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 76 Magnesium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 12.80 kcal/mol, for 21 solids
Average unsigned error in PM6 HoF: 50.78 kcal/mol, for 21 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
319 (JSmol) 0.0 -15.5 -62.5 1.6 79.1 Magnesium (Mg) hcp (ICSD 76748)
320 (JSmol) 14.1 34.8 17.8 7.8 Magnesium acetylide (MgC2) (ICSD 88057)
321 (JSmol) -21.7 -24.9 11.8 14.0 Methyl-(tetramethyl-tetrazacyclotetradecane)-magnesium cyclopentadienide (FIZREM)
322 (JSmol) 268.5 235.9 18.8 11.6 bis(4-Picoline-N)-tetraphenylporphyrinato-magnesium (CULXEM)
323 (JSmol) -143.7 -147.1 -99.2 30.2 10.3 Periclase (MgO)
324 (JSmol) -221.0 -237.9 -177.3 47.6 18.5 Brucite (Mg(OH)2)
325 (JSmol) -265.7 -266.2 -224.8 10.3 5.0 Magnesite (MgCO3)
326 (JSmol) -304.2 -290.1 20.5 28.9 Diethyl-magnesium 18-crown-6 clathrate (GIMNIZ)
327 (JSmol) -189.0 -155.7 -151.9 21.1 22.2 Magnesium nitrate (Mg(NO3)2) (ICSD 381463)
328 (JSmol) -629.5 -556.4 25.3 30.2 Lansfordite (MgCO3 5(H2O))
329 (JSmol) -927.9 -861.4 22.1 21.3 Hexa-aqua-magnesium dihydrogen ethylenediaminetetra-acetate (AQMEDA)
330 (JSmol) -268.7 -254.8 -234.9 47.5 1.0 Sellaite (MgF2)
331 (JSmol) -1263.5 -1234.1 14.4 22.4 tris(Hexafluoroacetylacetonato) magnesium 1-dimethylammonium-8-dimethylamino-naphthalene (NAFAMG10)
332 (JSmol) -338.4 -401.5 11.8 30.3 Neighborite (NaMgF3)
333 (JSmol) -1538.6 -1343.2 22.3 14.4 Hydromagnesite (Mg5(CO3)4(OH)2 4(H2O))
353 (JSmol) -549.5 -566.1 -493.8 10.9 4.9 Spinel (MgAl2O4)
374 (JSmol) -370.2 -368.2 -324.2 13.9 13.3 Enstatite (MgSiO3)
375 (JSmol) -370.2 -376.2 -328.3 11.8 10.8 Perovskite (MgSiO3)
376 (JSmol) -519.6 -536.2 -452.9 17.5 4.7 Forsterite (Mg2SiO4)
386 (JSmol) -990.1 -880.0 9.5 13.2 Lizardite (Mg3Si2O5 (OH)4)
395 (JSmol) -1592.0 -1471.3 5.2 6.0 Pyrope ((Al2O3)(MgO)3(SiO2)3)
397 (JSmol) -1340.0 -1219.1 8.4 16.9 Talc (MgO)3(SiO2)4(H2O)
398 (JSmol) -1335.1 -1839.6 8.2 21.9 Vermiculite (Mg3Si4O10(OH)2)
400 (JSmol) -2288.0 -2228.3 10.1 38.4 Cordierite (Mg2Al4Si5O18)
404 (JSmol) -2815.7 -2532.9 10.0 17.7 Cummingtonite ((MgO)7(SiO2)8(H2O))
436 (JSmol) -584.3 -528.5 12.5 15.3 Newberyite (MgHPO4 3(H2O))
437 (JSmol) -588.0 -483.6 24.5 11.9 Wagnerite (Mg2PO4F)
442 (JSmol) -592.7 -524.8 17.7 34.0 Magnesium aluminum phosphate oxide (beta'') (MgAlPO4 O) (ICSD 1102532)
449 (JSmol) -803.2 -701.0 27.4 40.3 Magnesium hypophosphite hydrate (Mg(H2PO2)2 6(H2O))
450 (JSmol) -1015.4 -860.0 19.9 22.4 tetrakis(Urea) bis(dihydrogen phosphate) magnesium (BORTAD)
451 (JSmol) -827.6 -857.0 16.4 29.8 catena-(Tri-sodium (mu-2-fluoro)-(methylenediphosphonate)-magnesium monohydrate) (DEKSIV)
452 (JSmol) -895.1 -867.8 -683.8 27.2 14.9 Farringtonite (Mg3(PO4)2)
453 (JSmol) -1388.8 -1232.4 18.3 15.1 Bobierrite Mg3(PO4)2(H2O)8
454 (JSmol) -2406.4 -2174.7 27.9 29.8 Magnesium phosphate hydrate (Mg3(PO4)2 22(H2O))
455 (JSmol) -1771.6 -1419.6 16.4 12.8 Raadeite (Mg7(PO4)2(OH)8)
468 (JSmol) -159.6 -51.6 21.5 36.0 bis(2,6-bis((Dimethylphosphino)methyl)phenyl)-magnesium benzene solvate (YESVIB)
469 (JSmol) -1777.4 -1649.2 32.0 32.0 Mg5Na2P4O16
503 (JSmol) -82.7 -85.4 -28.2 41.4 0.1 Niningerite (MgS)
504 (JSmol) -301.6 -289.4 -258.3 6.8 7.4 Magnesium sulfate (MgSO4) (ICSD 16759)
505 (JSmol) -744.5 -647.7 26.2 25.2 Hexahydrite (MgSO4 6(H2O))
506 (JSmol) -820.6 -714.3 21.5 24.0 Epsomite (MgSO4 (H2O)7)
507 (JSmol) -1303.9 -1176.7 24.8 21.0 Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
516 (JSmol) -560.6 -552.0 19.7 19.6 18-Crown-6 tetra-aqua-bis(isothiocyanato)-magnesium (FUYCAD)
517 (JSmol) -900.9 -830.1 19.3 20.4 tris(Hexaaqua-magnesium) benzenehexa(methylsulfonate) tris(1,4-dioxane) clathrate (UMANOL)
518 (JSmol) -1334.4 -1203.9 22.9 35.5 Sodium magnesium sulfate decahydrate
528 (JSmol) -1289.0 -1445.2 8.5 34.1 Vanthoffite (MgNa6 (SO4)4)
529 (JSmol) -2715.1 -2374.3 9.7 20.1 Pickeringite (MgAl2(SO4)4 22(H2O))
563 (JSmol) -1699.3 -1539.6 9.6 2.8 Boracite (MgO)5(MgCl2)(B2O3)7
578 (JSmol) -153.3 -169.8 -153.9 23.4 21.8 Chloromagnesite (MgCl2)
579 (JSmol) -597.3 -607.8 -556.6 36.5 39.2 Magnesium dichloride hexahydrate (MgCl2 6(H2O)) (ICSD 47161)
580 (JSmol) -560.8 -541.9 31.2 38.1 Hexa(ethanolato-O)-magnesium dichloride (JADJED)
581 (JSmol) -455.3 -427.9 15.8 18.6 Aqua-chloro-(15-crown-5)-magnesium chloride acetonitrile solvate (YAFYEJ)
636 (JSmol) -674.5 -619.8 37.2 37.9 Carnallite (KMg(H2O)6Cl3)
648 (JSmol) -892.3 -824.9 15.1 37.1 Leonite (K2Mg(SO4)2 4(H2O))
672 (JSmol) -556.0 -584.9 -511.8 21.5 10.8 Dolomite (CaMg(CO3)2)
673 (JSmol) -1106.9 -955.5 23.5 7.7 Huntite (CaMg3 (CO3)4)
678 (JSmol) -771.5 -720.5 13.4 14.5 Diopside (MgCaSi2O6)
695 (JSmol) -933.1 -907.8 17.8 17.3 Akermanite (Ca2MgSi2O7)
699 (JSmol) -2877.6 -2675.4 11.0 20.1 Tremolite (CaO)2(MgO)5(SiO2)8(H2O)
700 (JSmol) -2919.3 -2742.1 10.0 20.0 Fluor-tremolite (Ca2Mg5Si8O22F2)
705 (JSmol) -1426.4 -1345.8 9.3 16.1 Polyhalite (K2Ca2Mg(SO4)4 2(H2O))
739 (JSmol) -375.9 -378.9 -354.8 19.8 16.0 Ilmenite (MgTiO3)
740 (JSmol) -519.3 -536.7 -454.0 17.8 18.3 Magnesium titanate (Mg2TiO4) (ICSD 549417)
796 (JSmol) -283.4 -260.4 15.2 58.1 Magnesium chromate (MgCrO4) (ICSD 312936)
819 (JSmol) -435.5 -264.3 36.6 18.6 Magnesium dichromate (MgCr2O4) (ICSD 160953)
1112 (JSmol) -226.0 -215.0 10.3 17.1 Ethyl magnesium bromide diethyletherate (EMGBRE10)
1129 (JSmol) -125.3 -131.2 -131.5 4.9 21.4 Magnesium dibromide (MgBr2)
1130 (JSmol) 27.1 20.1 13.7 10.5 Dibromo-tetrakis(pyridine)-magnesium pyridine solvate (MGPPYD)
1131 (JSmol) -949.9 -916.4 28.3 33.5 Hexa-aqua-magnesium(ii) 18-crown-6 dibromide dihydrate (IFOYAE)
1132 (JSmol) -650.9 -630.0 15.5 18.7 bis((mu-2-N,N-diethylcarbamato-O,O,O')-bromo-bis(tetrahydrofuran)-magnesium) (HOYVUM)
1161 (JSmol) -387.6 -394.4 24.6 28.0 bis(mu-2-Bromo)-bis(1,2-bis(methoxyethoxy)ethane)-di-magnesium bis(mu-2-methyl)-tetrabromo-di-magnesium (OKUTAP)
1647 (JSmol) -87.0 -82.6 -84.5 19.7 17.6 Magnesium diiodide (MgI2)
1822 (JSmol) -941.9 -1552.5 31.7 67.6 Dibarium Magnesium Phosphate (Ba2MgP2O8)
1823 (JSmol) -1991.1 -2567.3 32.2 52.3 Usovite (Ba2CaMgAlF14)
2022 (JSmol) -362.3 -346.8 -258.4 19.4 36.5 Magnesium tungstate (MgWO4)
2189 (JSmol) -363.1 -479.8 47.8 72.8 Magnesium hydrogen fluoride tetrafluoroaurate hexafluoroaurate (MgHF(AuF4)(AuF6)) (ICSD 415872)