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)