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 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: 16.24 kcal/mol, for 21 solids
Average unsigned error in PM6-D3H4 HoF: 42.07 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 -65.2 1.4 95.8 Magnesium (Mg) hcp (ICSD 76748)
359 (JSmol) 7.6 24.2 14.7 8.4 Magnesium acetylide (MgC2) (ICSD 88057)
360 (JSmol) -9.9 -6.6 14.0 14.7 Methyl-(tetramethyl-tetrazacyclotetradecane)-magnesium cyclopentadienide (FIZREM)
361 (JSmol) 277.1 175.9 22.1 10.3 bis(4-Picoline-N)-tetraphenylporphyrinato-magnesium (CULXEM)
362 (JSmol) -143.7 -150.8 -103.0 67.6 9.2 Periclase (MgO)
363 (JSmol) -221.0 -236.3 -190.2 47.7 15.5 Brucite (Mg(OH)2)
364 (JSmol) -265.7 -268.4 -229.7 20.4 4.7 Magnesite (MgCO3)
365 (JSmol) -315.0 -270.9 26.9 29.6 Diethyl-magnesium 18-crown-6 clathrate (GIMNIZ)
366 (JSmol) -189.0 -152.4 -161.2 23.0 22.6 Magnesium nitrate (Mg(NO3)2) (ICSD 381463)
367 (JSmol) -630.7 -603.8 27.4 29.7 Lansfordite (MgCO3 5(H2O))
368 (JSmol) -931.7 -930.8 24.1 21.0 Hexa-aqua-magnesium dihydrogen ethylenediaminetetra-acetate (AQMEDA)
369 (JSmol) -268.7 -255.1 -256.1 47.0 43.3 Sellaite (MgF2)
370 (JSmol) -1278.6 -1263.3 20.1 22.5 tris(Hexafluoroacetylacetonato) magnesium 1-dimethylammonium-8-dimethylamino-naphthalene (NAFAMG10)
371 (JSmol) -338.7 -408.1 9.4 30.3 Neighborite (NaMgF3)
372 (JSmol) -1541.2 -1399.9 23.7 15.8 Hydromagnesite (Mg5(CO3)4(OH)2 4(H2O))
392 (JSmol) -549.5 -566.7 -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 -378.7 -336.2 12.2 10.1 Perovskite (MgSiO3)
415 (JSmol) -519.6 -535.3 -461.8 20.7 6.4 Forsterite (Mg2SiO4)
425 (JSmol) -987.7 -915.2 9.1 12.6 Lizardite (Mg3Si2O5 (OH)4)
434 (JSmol) -1595.2 -1502.8 5.2 6.0 Pyrope ((Al2O3)(MgO)3(SiO2)3)
436 (JSmol) -1344.6 -1245.7 9.5 16.9 Talc (MgO)3(SiO2)4(H2O)
437 (JSmol) -1334.7 -1246.8 7.4 13.7 Vermiculite (Mg3Si4O10(OH)2)
439 (JSmol) -2287.1 -2259.6 8.0 38.5 Cordierite (Mg2Al4Si5O18)
443 (JSmol) -2817.6 -2589.0 10.9 17.8 Cummingtonite ((MgO)7(SiO2)8(H2O))
476 (JSmol) -590.2 -561.8 22.2 12.4 Newberyite (MgHPO4 3(H2O))
477 (JSmol) -587.9 -495.1 25.4 12.0 Wagnerite (Mg2PO4F)
482 (JSmol) -592.4 -550.5 18.0 38.3 Magnesium aluminum phosphate oxide (beta'') (MgAlPO4 O) (ICSD 1102532)
489 (JSmol) -801.3 -751.2 27.3 43.8 Magnesium hypophosphite hydrate (Mg(H2PO2)2 6(H2O))
490 (JSmol) -1030.1 -941.0 20.0 26.2 tetrakis(Urea) bis(dihydrogen phosphate) magnesium (BORTAD)
491 (JSmol) -827.0 -879.0 17.5 30.1 catena-(Tri-sodium (mu-2-fluoro)-(methylenediphosphonate)-magnesium monohydrate) (DEKSIV)
492 (JSmol) -895.1 -885.7 -701.6 37.4 14.5 Farringtonite (Mg3(PO4)2)
493 (JSmol) -1401.4 -1298.7 23.5 17.8 Bobierrite Mg3(PO4)2(H2O)8
494 (JSmol) -2404.4 -2309.9 28.1 34.4 Magnesium phosphate hydrate (Mg3(PO4)2 22(H2O))
495 (JSmol) -1776.1 -1492.2 18.8 13.1 Raadeite (Mg7(PO4)2(OH)8)
508 (JSmol) -141.7 -37.6 25.7 33.0 bis(2,6-bis((Dimethylphosphino)methyl)phenyl)-magnesium benzene solvate (YESVIB)
509 (JSmol) -1773.5 -1690.0 33.0 32.1 Mg5Na2P4O16
551 (JSmol) -82.7 -84.8 -49.2 41.6 46.1 Niningerite (MgS)
552 (JSmol) -301.6 -287.1 -266.5 7.5 14.2 Magnesium sulfate (MgSO4) (ICSD 16759)
553 (JSmol) -744.0 -700.5 30.2 29.4 Hexahydrite (MgSO4 6(H2O))
554 (JSmol) -824.5 -764.5 25.9 25.9 Epsomite (MgSO4 (H2O)7)
555 (JSmol) -1310.1 -1249.0 26.4 23.1 Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
567 (JSmol) -562.7 -583.6 19.5 23.3 18-Crown-6 tetra-aqua-bis(isothiocyanato)-magnesium (FUYCAD)
568 (JSmol) -907.3 -870.7 21.7 20.3 tris(Hexaaqua-magnesium) benzenehexa(methylsulfonate) tris(1,4-dioxane) clathrate (UMANOL)
569 (JSmol) -1338.8 -1268.4 28.3 36.3 Sodium magnesium sulfate decahydrate
579 (JSmol) -1279.8 -1476.0 6.6 34.1 Vanthoffite (MgNa6 (SO4)4)
580 (JSmol) -2725.6 -2469.6 13.7 23.1 Pickeringite (MgAl2(SO4)4 22(H2O))
620 (JSmol) -1703.7 -1563.4 10.4 2.5 Boracite (MgO)5(MgCl2)(B2O3)7
642 (JSmol) -153.3 -171.4 -156.6 30.5 25.8 Chloromagnesite (MgCl2)
643 (JSmol) -597.3 -607.3 -581.3 36.5 42.5 Magnesium dichloride hexahydrate (MgCl2 6(H2O)) (ICSD 47161)
644 (JSmol) -570.5 -530.6 39.4 40.8 Hexa(ethanolato-O)-magnesium dichloride (JADJED)
645 (JSmol) -462.6 -430.1 22.6 18.1 Aqua-chloro-(15-crown-5)-magnesium chloride acetonitrile solvate (YAFYEJ)
703 (JSmol) -683.4 -629.3 40.9 42.3 Carnallite (KMg(H2O)6Cl3)
716 (JSmol) -893.2 -867.0 13.6 39.1 Leonite (K2Mg(SO4)2 4(H2O))
740 (JSmol) -556.0 -589.4 -524.6 27.3 10.8 Dolomite (CaMg(CO3)2)
741 (JSmol) -1109.4 -976.4 24.4 7.7 Huntite (CaMg3 (CO3)4)
746 (JSmol) -771.8 -731.0 17.0 15.0 Diopside (MgCaSi2O6)
763 (JSmol) -936.0 -924.9 19.5 17.2 Akermanite (Ca2MgSi2O7)
767 (JSmol) -2880.9 -2730.4 11.3 19.0 Tremolite (CaO)2(MgO)5(SiO2)8(H2O)
768 (JSmol) -2917.6 -2790.6 11.4 19.9 Fluor-tremolite (Ca2Mg5Si8O22F2)
773 (JSmol) -1437.1 -1390.6 8.5 15.9 Polyhalite (K2Ca2Mg(SO4)4 2(H2O))
807 (JSmol) -375.9 -378.1 -360.8 20.2 16.0 Ilmenite (MgTiO3)
808 (JSmol) -519.3 -460.7 93.1 17.4 Magnesium titanate (Mg2TiO4) (ICSD 549417)
864 (JSmol) -328.6 -268.3 46.7 60.3 Magnesium chromate (MgCrO4) (ICSD 312936)
887 (JSmol) -433.4 -271.7 35.9 18.1 Magnesium dichromate (MgCr2O4) (ICSD 160953)
1174 (JSmol) -228.5 -200.2 15.4 17.5 Ethyl magnesium bromide diethyletherate (EMGBRE10)
1197 (JSmol) 24.0 -39.2 14.7 10.5 Dibromo-tetrakis(pyridine)-magnesium pyridine solvate (MGPPYD)
1198 (JSmol) -956.6 -923.1 26.2 34.4 Hexa-aqua-magnesium(ii) 18-crown-6 dibromide dihydrate (IFOYAE)
1199 (JSmol) -125.3 -130.0 -135.9 16.1 20.9 Magnesium dibromide (MgBr2)
1201 (JSmol) -666.1 -627.7 21.8 20.5 bis((mu-2-N,N-diethylcarbamato-O,O,O')-bromo-bis(tetrahydrofuran)-magnesium) (HOYVUM)
1232 (JSmol) -393.1 -396.4 28.4 28.8 bis(mu-2-Bromo)-bis(1,2-bis(methoxyethoxy)ethane)-di-magnesium bis(mu-2-methyl)-tetrabromo-di-magnesium (OKUTAP)
1728 (JSmol) -87.0 -82.3 -88.4 21.6 18.2 Magnesium diiodide (MgI2)
1896 (JSmol) -943.4 -1570.1 31.8 68.0 Dibarium Magnesium Phosphate (Ba2MgP2O8)
1897 (JSmol) -1998.3 -2595.4 35.2 52.3 Usovite (Ba2CaMgAlF14)
2096 (JSmol) -362.3 -346.2 -265.1 18.2 36.5 Magnesium tungstate (MgWO4)
2265 (JSmol) -388.0 -509.5 54.8 76.6 Magnesium hydrogen fluoride tetrafluoroaurate hexafluoroaurate (MgHF(AuF4)(AuF6)) (ICSD 415872)