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 76 Magnesium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 13.50 kcal/mol, for 21 solids
Average unsigned error in PM6-D3H4 HoF: 42.00 kcal/mol, for 21 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   358  (JSmol)     0.0       -15.4      -64.5        1.6   96.9   Magnesium (Mg) hcp (ICSD 76748)
   359  (JSmol)                 7.8       24.2       14.7    8.4   Magnesium acetylide (MgC2) (ICSD 88057)
   360  (JSmol)               -10.0       -6.1       14.1   14.7   Methyl-(tetramethyl-tetrazacyclotetradecane)-magnesium cyclopentadienide (FIZREM)
   361  (JSmol)               279.1      176.2       22.1   10.7   bis(4-Picoline-N)-tetraphenylporphyrinato-magnesium (CULXEM)
   362  (JSmol)  -143.7      -151.1     -103.0       67.6    9.2   Periclase (MgO)
   363  (JSmol)  -221.0      -235.6     -190.2       47.6   15.1   Brucite (Mg(OH)2)
   364  (JSmol)  -265.7      -267.0     -229.7       17.6    4.7   Magnesite (MgCO3)
   365  (JSmol)              -309.8     -270.5       26.9   29.5   Diethyl-magnesium 18-crown-6 clathrate (GIMNIZ)
   366  (JSmol)  -189.0      -152.2     -161.2       23.0   22.6   Magnesium nitrate (Mg(NO3)2) (ICSD 381463)
   367  (JSmol)              -633.3     -608.1       27.4   29.6   Lansfordite (MgCO3 5(H2O))
   368  (JSmol)              -921.0     -930.9       24.2   20.6   Hexa-aqua-magnesium dihydrogen ethylenediaminetetra-acetate (AQMEDA)
   369  (JSmol)  -268.7      -254.9     -256.0       47.1   43.1   Sellaite (MgF2)
   370  (JSmol)             -1278.8    -1263.3       20.2   22.5   tris(Hexafluoroacetylacetonato) magnesium 1-dimethylammonium-8-dimethylamino-naphthalene (NAFAMG10)
   371  (JSmol)              -339.1     -408.1        9.4   30.3   Neighborite (NaMgF3)
   372  (JSmol)             -1535.2    -1400.3       24.2   14.8   Hydromagnesite (Mg5(CO3)4(OH)2 4(H2O))
   392  (JSmol)  -549.5      -566.3     -505.9       10.2    4.3   Spinel (MgAl2O4)
   413  (JSmol)  -370.2      -368.8     -331.2       16.0   15.5   Enstatite (MgSiO3)
   414  (JSmol)  -370.2      -378.2     -336.2       12.2   10.0   Perovskite (MgSiO3)
   415  (JSmol)  -519.6      -535.3     -461.8       20.7    6.3   Forsterite (Mg2SiO4)
   425  (JSmol)              -989.4     -915.2        9.1   12.6   Lizardite (Mg3Si2O5 (OH)4)
   434  (JSmol)             -1595.4    -1502.8        5.2    6.0   Pyrope ((Al2O3)(MgO)3(SiO2)3)
   436  (JSmol)             -1344.6    -1245.7        9.3   16.9   Talc (MgO)3(SiO2)4(H2O)
   437  (JSmol)             -1335.3    -1246.8        7.4   13.8   Vermiculite (Mg3Si4O10(OH)2)
   439  (JSmol)             -2287.3    -2259.5        8.0   38.4   Cordierite (Mg2Al4Si5O18)
   443  (JSmol)             -2817.5    -2589.0       10.8   17.8   Cummingtonite ((MgO)7(SiO2)8(H2O))
   475  (JSmol)              -590.0     -561.9       22.2   12.1   Newberyite (MgHPO4 3(H2O))
   476  (JSmol)              -587.6     -495.1       25.4   11.9   Wagnerite (Mg2PO4F)
   481  (JSmol)              -592.3     -550.5       18.0   38.3   Magnesium aluminum phosphate oxide (beta'') (MgAlPO4 O) (ICSD 1102532)
   488  (JSmol)              -804.5     -751.3       27.4   39.9   Magnesium hypophosphite hydrate (Mg(H2PO2)2 6(H2O))
   489  (JSmol)             -1034.7     -943.5       20.1   25.0   tetrakis(Urea) bis(dihydrogen phosphate) magnesium (BORTAD)
   490  (JSmol)              -827.8     -878.9       17.5   30.1   catena-(Tri-sodium (mu-2-fluoro)-(methylenediphosphonate)-magnesium monohydrate) (DEKSIV)
   491  (JSmol)  -895.1      -865.1     -701.6       27.2   14.5   Farringtonite (Mg3(PO4)2)
   492  (JSmol)             -1399.8    -1296.4       23.5   11.0   Bobierrite Mg3(PO4)2(H2O)8
   493  (JSmol)             -2394.7    -2311.0       28.2   31.2   Magnesium phosphate hydrate (Mg3(PO4)2 22(H2O))
   494  (JSmol)             -1776.6    -1492.6       18.8   13.2   Raadeite (Mg7(PO4)2(OH)8)
   507  (JSmol)              -141.1      -36.9       25.7   33.6   bis(2,6-bis((Dimethylphosphino)methyl)phenyl)-magnesium benzene solvate (YESVIB)
   508  (JSmol)             -1772.7    -1690.0       33.0   32.1   Mg5Na2P4O16
   550  (JSmol)   -82.7       -84.8      -49.2       41.6   46.1   Niningerite (MgS)
   551  (JSmol)  -301.6      -286.5     -266.5        8.9   14.1   Magnesium sulfate (MgSO4) (ICSD 16759)
   552  (JSmol)              -746.4     -701.0       30.2   29.1   Hexahydrite (MgSO4 6(H2O))
   553  (JSmol)              -826.6     -766.1       25.9   24.1   Epsomite (MgSO4 (H2O)7)
   554  (JSmol)             -1306.3    -1248.3       26.5   23.9   Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
   565  (JSmol)              -561.7     -583.9       19.5   23.2   18-Crown-6 tetra-aqua-bis(isothiocyanato)-magnesium (FUYCAD)
   566  (JSmol)              -908.2     -872.4       21.6   20.5   tris(Hexaaqua-magnesium) benzenehexa(methylsulfonate) tris(1,4-dioxane) clathrate (UMANOL)
   567  (JSmol)             -1339.9    -1273.9       28.3   35.9   Sodium magnesium sulfate decahydrate
   577  (JSmol)             -1279.8    -1476.0        7.3   34.1   Vanthoffite (MgNa6 (SO4)4)
   578  (JSmol)             -2710.6    -2477.7       13.7   23.0   Pickeringite (MgAl2(SO4)4 22(H2O))
   618  (JSmol)             -1695.7    -1563.4       10.4    2.5   Boracite (MgO)5(MgCl2)(B2O3)7
   640  (JSmol)  -153.3      -171.4     -156.6       30.5   25.8   Chloromagnesite (MgCl2)
   641  (JSmol)  -597.3      -606.9     -582.1       36.5   41.8   Magnesium dichloride hexahydrate (MgCl2 6(H2O)) (ICSD 47161)
   642  (JSmol)              -569.1     -531.9       39.4   40.8   Hexa(ethanolato-O)-magnesium dichloride (JADJED)
   643  (JSmol)              -455.2     -430.3       22.7   18.3   Aqua-chloro-(15-crown-5)-magnesium chloride acetonitrile solvate (YAFYEJ)
   701  (JSmol)              -683.8     -629.2       41.1   41.0   Carnallite (KMg(H2O)6Cl3)
   713  (JSmol)              -891.6     -868.3       13.6   38.8   Leonite (K2Mg(SO4)2 4(H2O))
   737  (JSmol)  -556.0      -589.7     -524.6       28.1   10.8   Dolomite (CaMg(CO3)2)
   738  (JSmol)             -1109.0     -976.4       24.4    7.7   Huntite (CaMg3 (CO3)4)
   743  (JSmol)              -771.3     -731.0       16.9   15.0   Diopside (MgCaSi2O6)
   760  (JSmol)              -935.9     -924.8       19.6   17.2   Akermanite (Ca2MgSi2O7)
   764  (JSmol)             -2881.4    -2730.4       11.3   19.0   Tremolite (CaO)2(MgO)5(SiO2)8(H2O)
   765  (JSmol)             -2918.4    -2790.6       11.4   19.9   Fluor-tremolite (Ca2Mg5Si8O22F2)
   770  (JSmol)             -1437.0    -1392.8        8.2   15.9   Polyhalite (K2Ca2Mg(SO4)4 2(H2O))
   804  (JSmol)  -375.9      -378.5     -360.8       20.3   16.0   Ilmenite (MgTiO3)
   805  (JSmol)  -519.3      -535.2     -460.7       21.7   17.4   Magnesium titanate (Mg2TiO4) (ICSD 549417)
   861  (JSmol)              -285.9     -268.2       28.3   60.5   Magnesium chromate (MgCrO4) (ICSD 312936)
   884  (JSmol)              -433.4     -271.7       36.0   18.2   Magnesium dichromate (MgCr2O4) (ICSD 160953)
  1170  (JSmol)              -228.1     -196.0       15.4   17.0   Ethyl magnesium bromide diethyletherate (EMGBRE10)
  1193  (JSmol)                24.9      -39.1       14.7   10.6   Dibromo-tetrakis(pyridine)-magnesium pyridine solvate (MGPPYD)
  1194  (JSmol)              -943.4     -924.2       26.3   34.2   Hexa-aqua-magnesium(ii) 18-crown-6 dibromide dihydrate (IFOYAE)
  1195  (JSmol)  -125.3      -129.4     -135.9        3.0   20.9   Magnesium dibromide (MgBr2)
  1197  (JSmol)              -666.2     -625.5       21.9   18.1   bis((mu-2-N,N-diethylcarbamato-O,O,O')-bromo-bis(tetrahydrofuran)-magnesium) (HOYVUM)
  1228  (JSmol)              -387.2     -395.9       28.4   28.7   bis(mu-2-Bromo)-bis(1,2-bis(methoxyethoxy)ethane)-di-magnesium bis(mu-2-methyl)-tetrabromo-di-magnesium (OKUTAP)
  1721  (JSmol)   -87.0       -82.4      -88.4       21.2   18.2   Magnesium diiodide (MgI2)
  1888  (JSmol)              -941.6    -1570.1       31.8   68.0   Dibarium Magnesium Phosphate (Ba2MgP2O8)
  1889  (JSmol)             -1998.3    -2595.4       35.2   52.3   Usovite (Ba2CaMgAlF14)
  2088  (JSmol)  -362.3      -346.2     -265.1       18.8   36.4   Magnesium tungstate (MgWO4)
  2257  (JSmol)              -370.1     -509.6       46.4   76.6   Magnesium hydrogen fluoride tetrafluoroaurate hexafluoroaurate (MgHF(AuF4)(AuF6)) (ICSD 415872)