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 82 Calcium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 19.72 kcal/mol, for 18 solids
Average unsigned error in PM6 HoF: 47.23 kcal/mol, for 18 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
653 (JSmol) 0.0 -13.8 35.0 49.0 2.8 Calcium (Ca) (ICSD 44727)
654 (JSmol) -14.3 11.9 -101.6 18.2 70.2 Calcium acetylide (CaC2) (ICSD 411190)
655 (JSmol) -151.7 -124.0 -116.8 1.7 13.0 Lime (CaO)
656 (JSmol) -235.5 -215.8 -210.2 9.2 7.5 Portlandite (Ca(OH)2)
657 (JSmol) -288.7 -316.4 -269.2 28.6 21.4 Aragonite (CaCO3)
658 (JSmol) -288.6 -318.4 -271.7 33.4 9.0 Calcite (CaCO3) (ICSD 52151)
659 (JSmol) -320.3 -271.0 34.3 19.1 Vaterite (CaCO3)
660 (JSmol) -331.4 -354.5 -304.8 32.9 19.3 Calcium formate (CAFORM12)
661 (JSmol) -424.1 -355.9 34.3 18.2 Whewellite (Ca(Ox)(H2O)) (CALOXM03)
662 (JSmol) -490.8 -418.4 27.1 16.4 Weddellite (Ca(C2O4) 2(H2O))
663 (JSmol) -224.2 -234.8 -250.5 28.6 29.6 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)
664 (JSmol) -561.5 -483.3 28.0 17.1 Caoxite (Ca(C2O4) 3(H2O))
665 (JSmol) -831.7 -800.6 7.8 7.7 Colemanite (Ca2B6O11 5(H2O))
666 (JSmol) -505.2 -409.5 13.6 13.5 bis((mu-2-Aqua)-hexa-aqua-calcium 5,5'-azotetrazolate) dihydrate (MINBOA)
667 (JSmol) -726.9 -645.4 10.1 13.3 Ikaite ((CaO)(CO2)(H2O)6)
668 (JSmol) -527.1 -488.8 26.1 27.1 Nitrocalcite (Ca(NO3)2 4(H2O))
669 (JSmol) -293.5 -263.6 -208.1 28.0 1.5 Fluorite (CaF2)
670 (JSmol) -1627.9 -1516.6 17.5 23.2 Ulexite ((Na2O)(CaO)2(B2O3)5(H2O)16)
671 (JSmol) -697.4 -695.5 13.8 23.0 Gaylussite CaNa2(CO3)2 5(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)
674 (JSmol) -369.5 -394.2 -381.6 14.6 20.5 Wollastonite (CaSiO3)
675 (JSmol) -605.4 -552.8 15.0 18.7 Datolite (CaBSiO4(OH))
676 (JSmol) -600.5 -561.9 16.7 16.6 Calcium disilicate (CaSi2O5) (ICSD 87498)
677 (JSmol) -978.3 -875.7 8.6 28.5 Danburite ((CaO)(B2O3)(SiO2)2)
678 (JSmol) -771.5 -720.5 13.4 14.5 Diopside (MgCaSi2O6)
679 (JSmol) -1135.9 -1161.3 7.1 34.9 Lawsonite (CaAl2Si2O7(OH)2 (H2O))
680 (JSmol) -652.4 -535.4 21.5 12.3 Herderite (CaBe(PO4)F(OH))
681 (JSmol) -652.2 -535.4 21.6 13.8 Hydroxylherderite (CaBe(PO4)(OH))
682 (JSmol) -723.9 -654.9 20.9 22.3 Calcium bis(dihydrogenphospate) (CaH4P2O8)
683 (JSmol) -115.3 -89.8 13.2 17.3 84.1 Oldhamite (CaS)
684 (JSmol) -342.9 -340.3 -275.3 22.8 36.9 Anhydrite (CaSO4)
685 (JSmol) -497.6 -405.0 18.3 21.8 Gypsum (CaSO4 2H2O)
686 (JSmol) -1408.6 -1250.5 19.9 18.8 Woodhouseite CaAl3(PO4)(SO4)(OH)6
687 (JSmol) -687.0 -729.2 14.4 43.4 Glauberite (CaNaSO4)
688 (JSmol) -649.3 -571.0 23.7 14.3 Calcium acetate chloride pentahydrate (CALCLA)
689 (JSmol) -190.1 -166.2 -152.2 7.8 5.8 Hydrophilite(CaCl2)
690 (JSmol) -583.2 -516.7 26.7 24.1 bis(Dihydroxypropan-2-one)-diaqua-dichloro-bis(1,3-dihydroxypropan-2-one)-di-calcium dichloride (NADQEP)
691 (JSmol) -65.4 36.6 12.5 14.1 bis(tris(2-Pyridylmethyl)amine)-calcium diperchlorate (FESPOI)
692 (JSmol) -299.1 -225.6 16.5 20.7 bis(h5-isopropyl-tetramethyl-cyclopentadienyl)-(1,3-di-isopropyl-4,5-dimethylimidazol-2-ylidene)-calcium toluene solvate (QIBBEI)
693 (JSmol) -979.9 -842.7 15.0 8.3 Dicalcium naphthalenetetracarboxylate Pentahydrate (Ca2C14H14O13)
694 (JSmol) -551.5 -559.7 -550.4 20.9 12.0 Calcium silicate (Ca2SiO4) (ICSD 963)
695 (JSmol) -933.1 -907.8 17.8 17.3 Akermanite (Ca2MgSi2O7)
696 (JSmol) -1518.5 -1440.3 8.7 18.4 Prehnite (CaO)2(Al2O3)(SiO2)3(H2O)
697 (JSmol) -1693.0 -1695.1 27.0 10.2 Tanzanite ((CaO)4(Al2O3)3(SiO2)6(H2O))
698 (JSmol) -3011.3 -2995.1 11.8 47.4 Thomsonite (Na2O)(CaO)4(Al2O3)5(SiO2)10(H2O)12
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)
701 (JSmol) -787.0 -721.0 19.5 16.9 Calcium phosphate (Ca2P2O7) (ICSD 22225)
702 (JSmol) -2370.9 -2159.4 19.4 21.0 Cucurbituril calcium bisulfate sulfuric acid tridecahydrate (BEBDOB)
703 (JSmol) -1229.0 -1205.3 13.6 10.3 Parahilgardite ((CaO)2(B2O3)5(Na2O)(H2O)2)
704 (JSmol) -1016.4 -965.4 9.4 12.9 Langbeinite (K2Ca2(SO4)3)
705 (JSmol) -1426.4 -1345.8 9.3 16.1 Polyhalite (K2Ca2Mg(SO4)4 2(H2O))
706 (JSmol) -1224.2 -1175.5 14.9 13.7 Rosenhahnite (H2Ca3Si3O10)
707 (JSmol) -1661.4 -1649.6 5.6 5.8 Garnet (Al2O3(CaO)3(SiO2)3)
708 (JSmol) -1661.4 -1649.8 5.1 4.5 Grossular ((CaO)3 (Al2O3) (SiO2)3)
709 (JSmol) -987.6 -969.3 -836.8 21.6 3.5 Tricalcium bisphosphate (Ca3(PO4)2) (ICSD 200202)
710 (JSmol) -2007.7 -1798.5 22.7 7.5 Calcium phosphate (Ca4P6O19)
711 (JSmol) -3025.5 -2811.3 7.1 25.2 Apophyllite ((CaO)4 (SiO2)8 (H2O)8 KF)
712 (JSmol) -3026.1 -2810.9 16.9 32.1 Fluorapophyllite (KCa4Si8O20 8(H2O)
713 (JSmol) -1584.6 -1421.5 12.1 12.8 Hydroxylapatite (Ca5(PO4)3(OH))
714 (JSmol) -1610.1 -1422.6 15.0 7.3 Fluorapatite (Ca5(PO4)3F)
715 (JSmol) -1607.3 -1402.7 14.0 10.6 Chlorapatite (Ca5(PO4)3Cl)
754 (JSmol) -457.5 -439.4 14.6 11.6 Perovskite (CaTiO3)
755 (JSmol) -648.7 -635.1 9.8 10.0 Titanite (CaTiSiO5)
813 (JSmol) -358.3 -368.3 41.3 43.4 Calcium chromate (CaCrO4) (ICSD 83387)
814 (JSmol) -1178.1 -1078.4 14.6 24.2 Calcium potassium trisoxalato chromate(III) pentahydrate (KCaCr(III)(C2O4)3 5(H2O))
823 (JSmol) -1284.9 -1352.4 16.7 4.2 Uvarovite (Ca3Cr2Si3O12)
844 (JSmol) -845.8 -565.7 29.6 15.8 Johannsenite (CaMnSi2O6)
944 (JSmol) -695.7 -603.4 30.0 22.7 Calcium bis(dithio-oxalato-S,S')-nickel hexahydrate (CUPREK)
1014 (JSmol) -801.9 -819.8 25.7 20.8 Hardystonite ((CaO)2(ZnO)(SiO2)2)
1137 (JSmol) -163.2 -160.0 -130.9 49.8 18.2 Calcium dibromide (CaBr2)
1138 (JSmol) -367.7 -319.4 15.8 14.6 Dibromo-tetrakis(tetrahydrofuran)-calcium naphthalene solvate (NITPUC)
1535 (JSmol) -809.8 -761.8 15.3 9.1 Calcium bis(tris(acetato) tin(ii)) (TACSNC)
1651 (JSmol) -127.5 -116.1 -108.9 16.6 14.4 Calcium diiodide (CaI2)
1652 (JSmol) -437.2 -377.8 18.3 24.0 tris(1,2-bis(Dimethoxy)ethane-O,O')-iodo-calcium iodide (ULOGAD)
1801 (JSmol) -560.1 -735.2 19.4 53.8 Barytocalcite (CaCa(CO3)2)
1802 (JSmol) -1011.2 -1218.9 31.9 51.5 BaCaAlF7
1803 (JSmol) -904.6 -974.8 30.1 39.9 Podlesnoite (BaCa2(CO3)2F2)
1823 (JSmol) -1991.1 -2567.3 32.2 52.3 Usovite (Ba2CaMgAlF14)
2030 (JSmol) -401.3 -351.9 25.4 67.0 Scheelite (CaWO4)
2271 (JSmol) -296.6 -365.5 23.4 44.9 Calcium plumbate (Ca2PbO4) (ICSD 36629)