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 82 Calcium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 18.55 kcal/mol, for 18 solids
Average unsigned error in PM6-D3H4 HoF: 40.84 kcal/mol, for 18 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
721 (JSmol) 0.0 -13.7 19.0 50.6 25.7 Calcium (Ca) (ICSD 44727)
722 (JSmol) -14.3 9.8 -111.9 17.7 74.4 Calcium acetylide (CaC2) (ICSD 411190)
723 (JSmol) -151.7 -140.0 -121.2 66.0 13.6 Lime (CaO)
724 (JSmol) -235.5 -215.1 -221.0 13.4 8.0 Portlandite (Ca(OH)2)
725 (JSmol) -288.7 -316.3 -275.0 29.2 21.4 Aragonite (CaCO3)
726 (JSmol) -288.6 -319.8 -278.0 33.5 9.4 Calcite (CaCO3) (ICSD 52151)
727 (JSmol) -318.6 -276.4 38.4 18.9 Vaterite (CaCO3)
728 (JSmol) -331.4 -355.2 -313.1 33.1 19.5 Calcium formate (CAFORM12)
729 (JSmol) -424.1 -368.8 36.4 21.1 Whewellite (Ca(Ox)(H2O)) (CALOXM03)
730 (JSmol) -489.0 -438.4 29.6 19.5 Weddellite (Ca(C2O4) 2(H2O))
731 (JSmol) -224.2 -240.3 -255.8 30.5 34.3 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)
732 (JSmol) -562.4 -510.2 31.0 20.6 Caoxite (Ca(C2O4) 3(H2O))
733 (JSmol) -839.8 -836.0 16.5 7.6 Colemanite (Ca2B6O11 5(H2O))
734 (JSmol) -557.5 -511.8 15.9 16.6 bis((mu-2-Aqua)-hexa-aqua-calcium 5,5'-azotetrazolate) dihydrate (MINBOA)
735 (JSmol) -736.4 -695.7 18.0 19.6 Ikaite ((CaO)(CO2)(H2O)6)
736 (JSmol) -534.4 -540.3 31.9 28.4 Nitrocalcite (Ca(NO3)2 4(H2O))
737 (JSmol) -293.5 -262.0 -212.4 31.0 16.9 Fluorite (CaF2)
738 (JSmol) -1633.1 -1596.4 19.0 21.2 Ulexite ((Na2O)(CaO)2(B2O3)5(H2O)16)
739 (JSmol) -698.6 -720.8 15.9 26.0 Gaylussite CaNa2(CO3)2 5(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)
742 (JSmol) -369.5 -394.5 -387.8 14.7 20.4 Wollastonite (CaSiO3)
743 (JSmol) -605.6 -565.0 15.6 17.3 Datolite (CaBSiO4(OH))
744 (JSmol) -598.9 -574.0 15.6 20.2 Calcium disilicate (CaSi2O5) (ICSD 87498)
745 (JSmol) -978.0 -891.9 10.5 28.6 Danburite ((CaO)(B2O3)(SiO2)2)
746 (JSmol) -771.8 -731.0 17.0 15.0 Diopside (MgCaSi2O6)
747 (JSmol) -1137.3 -1200.3 12.3 35.3 Lawsonite (CaAl2Si2O7(OH)2 (H2O))
748 (JSmol) -653.0 -550.1 21.7 14.8 Herderite (CaBe(PO4)F(OH))
749 (JSmol) -653.0 -550.0 22.3 13.2 Hydroxylherderite (CaBe(PO4)(OH))
750 (JSmol) -725.7 -678.7 27.5 24.7 Calcium bis(dihydrogenphospate) (CaH4P2O8)
751 (JSmol) -115.3 -87.8 11.7 11.0 84.1 Oldhamite (CaS)
752 (JSmol) -342.9 -346.7 -278.5 28.3 36.4 Anhydrite (CaSO4)
753 (JSmol) -498.8 -425.7 23.4 26.0 Gypsum (CaSO4 2H2O)
754 (JSmol) -1405.4 -1317.6 21.9 22.1 Woodhouseite CaAl3(PO4)(SO4)(OH)6
755 (JSmol) -692.0 -744.0 15.1 46.6 Glauberite (CaNaSO4)
756 (JSmol) -645.3 -584.3 25.6 20.1 Calcium acetate chloride pentahydrate (CALCLA)
757 (JSmol) -190.1 -183.3 -156.4 45.8 5.8 Hydrophilite(CaCl2)
758 (JSmol) -584.7 -536.7 30.8 26.9 bis(Dihydroxypropan-2-one)-diaqua-dichloro-bis(1,3-dihydroxypropan-2-one)-di-calcium dichloride (NADQEP)
759 (JSmol) -82.3 -17.3 24.6 13.3 bis(tris(2-Pyridylmethyl)amine)-calcium diperchlorate (FESPOI)
760 (JSmol) -315.1 -118.4 22.0 25.7 bis(h5-isopropyl-tetramethyl-cyclopentadienyl)-(1,3-di-isopropyl-4,5-dimethylimidazol-2-ylidene)-calcium toluene solvate (QIBBEI)
761 (JSmol) -983.8 -880.7 15.6 13.1 Dicalcium naphthalenetetracarboxylate Pentahydrate (Ca2C14H14O13)
762 (JSmol) -551.5 -558.5 -558.8 20.9 14.1 Calcium silicate (Ca2SiO4) (ICSD 963)
763 (JSmol) -936.0 -924.9 19.5 17.2 Akermanite (Ca2MgSi2O7)
764 (JSmol) -1517.4 -1474.4 10.7 18.5 Prehnite (CaO)2(Al2O3)(SiO2)3(H2O)
765 (JSmol) -1694.8 -1731.7 31.8 11.2 Tanzanite ((CaO)4(Al2O3)3(SiO2)6(H2O))
766 (JSmol) -3010.0 -3115.9 12.2 33.7 Thomsonite (Na2O)(CaO)4(Al2O3)5(SiO2)10(H2O)12
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)
769 (JSmol) -787.0 -732.8 19.7 17.9 Calcium phosphate (Ca2P2O7) (ICSD 22225)
770 (JSmol) -2431.1 -2304.7 21.4 23.1 Cucurbituril calcium bisulfate sulfuric acid tridecahydrate (BEBDOB)
771 (JSmol) -1230.3 -1236.1 16.4 12.9 Parahilgardite ((CaO)2(B2O3)5(Na2O)(H2O)2)
772 (JSmol) -1015.8 -988.8 13.0 12.4 Langbeinite (K2Ca2(SO4)3)
773 (JSmol) -1437.1 -1390.6 8.5 15.9 Polyhalite (K2Ca2Mg(SO4)4 2(H2O))
774 (JSmol) -1223.8 -1201.4 14.9 13.7 Rosenhahnite (H2Ca3Si3O10)
775 (JSmol) -1657.3 -1682.1 4.3 5.9 Garnet (Al2O3(CaO)3(SiO2)3)
776 (JSmol) -1657.3 -1682.1 3.9 5.0 Grossular ((CaO)3 (Al2O3) (SiO2)3)
777 (JSmol) -987.6 -975.0 -892.7 26.9 27.8 Tricalcium bisphosphate (Ca3(PO4)2) (ICSD 200202)
778 (JSmol) -2014.0 -1820.2 22.6 7.9 Calcium phosphate (Ca4P6O19)
779 (JSmol) -3028.3 -2888.4 8.3 23.5 Apophyllite ((CaO)4 (SiO2)8 (H2O)8 KF)
780 (JSmol) -3028.2 -2888.2 16.9 31.8 Fluorapophyllite (KCa4Si8O20 8(H2O)
781 (JSmol) -1586.9 -1455.0 15.6 15.7 Hydroxylapatite (Ca5(PO4)3(OH))
782 (JSmol) -1609.3 -1451.4 16.0 15.9 Fluorapatite (Ca5(PO4)3F)
783 (JSmol) -1602.7 -1441.3 15.8 18.1 Chlorapatite (Ca5(PO4)3Cl)
822 (JSmol) -456.1 -447.3 14.5 11.6 Perovskite (CaTiO3)
823 (JSmol) -652.6 -644.2 10.1 10.0 Titanite (CaTiSiO5)
881 (JSmol) -384.1 -379.0 48.8 44.3 Calcium chromate (CaCrO4) (ICSD 83387)
882 (JSmol) -1181.0 -1112.1 16.2 20.0 Calcium potassium trisoxalato chromate(III) pentahydrate (KCaCr(III)(C2O4)3 5(H2O))
891 (JSmol) -1283.9 -1381.1 17.1 8.6 Uvarovite (Ca3Cr2Si3O12)
912 (JSmol) -845.8 -576.2 30.3 16.7 Johannsenite (CaMnSi2O6)
1012 (JSmol) -699.5 -630.3 32.5 22.3 Calcium bis(dithio-oxalato-S,S')-nickel hexahydrate (CUPREK)
1083 (JSmol) -804.4 -836.0 24.5 19.7 Hardystonite ((CaO)2(ZnO)(SiO2)2)
1207 (JSmol) -163.2 -160.8 -136.7 50.9 38.1 Calcium dibromide (CaBr2)
1208 (JSmol) -372.5 -338.2 19.9 14.7 Dibromo-tetrakis(tetrahydrofuran)-calcium naphthalene solvate (NITPUC)
1604 (JSmol) -820.6 -755.2 14.0 9.4 Calcium bis(tris(acetato) tin(ii)) (TACSNC)
1720 (JSmol) -127.5 -112.2 -112.8 18.0 28.1 Calcium diiodide (CaI2)
1735 (JSmol) -445.5 -375.1 22.9 23.6 tris(1,2-bis(Dimethoxy)ethane-O,O')-iodo-calcium iodide (ULOGAD)
1851 (JSmol) -1010.4 -1230.0 32.5 51.6 BaCaAlF7
1871 (JSmol) -565.2 -744.9 26.6 53.8 Barytocalcite (CaCa(CO3)2)
1877 (JSmol) -904.9 -986.8 31.7 39.9 Podlesnoite (BaCa2(CO3)2F2)
1897 (JSmol) -1998.3 -2595.4 35.2 52.3 Usovite (Ba2CaMgAlF14)
2098 (JSmol) -403.2 -358.1 32.4 67.1 Scheelite (CaWO4)
2331 (JSmol) -319.9 -372.4 33.9 44.9 Calcium plumbate (Ca2PbO4) (ICSD 36629)