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 110 Silicon-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 13.99 kcal/mol, for 30 solids
Average unsigned error in PM6-D3H4 HoF: 61.93 kcal/mol, for 30 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
395 (JSmol) 0.0 -10.1 -16.3 14.4 26.1 Silicon (Si)
396 (JSmol) -15.2 -25.1 -40.5 13.1 7.2 Moissanite (SiC)
397 (JSmol) -15.2 -26.2 -38.4 12.5 1.7 Silicon carbide (SiC)
398 (JSmol) -55.4 -39.4 29.2 31.0 Tetramethylsilane (TIVWOL)
399 (JSmol) -214.9 -195.4 12.9 24.6 Alpha Crystobalite (SiO2)
400 (JSmol) -217.7 -215.9 -192.3 6.5 20.7 Alpha quartz (SiO2)
401 (JSmol) -215.1 -195.3 5.2 24.0 Beta Tridymite (SiO2)
402 (JSmol) -215.9 -192.3 6.1 18.3 Beta quartz (SiO2)
403 (JSmol) -208.6 -192.7 15.9 9.9 Chabazite (SiO2)
404 (JSmol) -213.2 -191.0 4.8 17.1 Coesite (SiO2)
405 (JSmol) -182.3 -164.4 7.3 22.3 Stishovite (SiO2)
406 (JSmol) -394.2 -409.1 -346.9 16.2 37.5 Lithium silicate (Li2SiO3) (ICSD 853)
407 (JSmol) -506.0 -515.1 -348.8 5.7 23.1 Phenakite (Be2SiO4)
408 (JSmol) -939.8 -912.7 9.6 19.3 18-Crown-6 trans-tetrafluoro-diaqua-silicon dihydrate (YORRIG01)
409 (JSmol) -640.9 -613.9 -581.2 35.1 32.1 Ammonium hexafluorosilicate (2(NH4)SiF6) (ICSD 1120016)
410 (JSmol) -355.3 -385.2 25.1 44.0 Disodium silicate (Na2SiO3) (ICSD 74640)
411 (JSmol) -939.8 -886.6 23.4 31.2 Chesnokovite (Na2[SiO2(OH)2] 8(H2O))
412 (JSmol) -695.4 -679.8 -773.3 14.0 19.4 Sodium hexafluorosilicate (Na2SiF6) (ICSD 16598)
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)
416 (JSmol) -604.9 -571.5 18.9 17.8 Euclase ((BeO)2(Al2O3)(SiO2)2(H2O))
417 (JSmol) -619.5 -613.9 -690.7 22.7 44.6 Andalusite (Al2SiO5)
418 (JSmol) -620.1 -609.2 -714.1 23.5 37.6 Kyanite (Al2SiO5)
419 (JSmol) -583.7 -627.0 -714.3 16.8 48.6 Sillimanite (Al2SiO5)
420 (JSmol) -729.1 -865.8 11.6 52.5 Topaz (Al2SiO4F2)
421 (JSmol) -105.9 -100.3 36.3 81.2 Disilyl ether ((SiH3)2O)
422 (JSmol) -612.1 -625.1 -541.3 15.6 34.1 Li2Si2O5
423 (JSmol) -1095.2 -821.6 7.2 20.0 Bertrandite ((BeO)4(SiO2)2(H2O)
424 (JSmol) -728.5 -711.0 22.4 61.0 Kanemite (Na2O)(SiO2)4(H2O)7
425 (JSmol) -987.7 -915.2 9.1 12.6 Lizardite (Mg3Si2O5 (OH)4)
426 (JSmol) -643.6 -666.4 13.8 41.3 Illite ((Al2O3)2 (SiO2)8 (H2O)2)
427 (JSmol) -649.9 -644.7 18.6 37.5 Pyrophyllite (AlSi2O5(OH))
428 (JSmol) -724.1 -722.3 13.7 58.7 Spodumene ((LiAl(SiO3)2)
429 (JSmol) -731.2 -789.6 39.1 32.8 Jadeite ((Na2O)(Al2O3)(SiO2)2)
430 (JSmol) -949.1 -938.2 12.1 24.2 Dickite ((Al2O3)(SiO2)2(H2O)2)
431 (JSmol) -948.9 -942.3 10.2 35.8 Kaolinite ((Al2O3)(SiO2)2(H2O)2)
432 (JSmol) -949.4 -938.8 11.7 26.1 Nacrite ((Al2O3)(SiO2)2(H2O)2)
433 (JSmol) -942.5 -978.6 15.0 20.6 Albite ((NaAl)(Si3O8)
434 (JSmol) -1595.2 -1502.8 5.2 6.0 Pyrope ((Al2O3)(MgO)3(SiO2)3)
435 (JSmol) -1703.2 -1682.9 20.2 44.6 Yegorovite (Na4[Si4O8(OH)4] 7(H2O))
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)
438 (JSmol) -1177.7 -1100.0 18.7 14.9 Petalite (LiAlSi4O10)
439 (JSmol) -2287.1 -2259.6 8.0 38.5 Cordierite (Mg2Al4Si5O18)
440 (JSmol) -2186.4 -1904.5 10.4 12.1 Beryl ((Al2O3)(BeO)3(SiO2)6)
441 (JSmol) -2244.5 -2064.2 15.5 19.4 Aquamarine ((NaOH)(Al2O3)(BeO)3(SiO2)6)
442 (JSmol) -1371.7 -1267.8 8.0 70.6 Si8H8O12 (ICSD 75244)
443 (JSmol) -2817.6 -2589.0 10.9 17.8 Cummingtonite ((MgO)7(SiO2)8(H2O))
444 (JSmol) -10416.3 -9897.8 10.1 12.5 Mordenite (AlNaO2)(SiO2)11)
622 (JSmol) -1649.1 -1787.2 18.9 5.1 Sodalite ((Na2O)3(NaCl)2(Al2O3)3(SiO2)6)
646 (JSmol) -91.3 -68.6 40.1 71.2 Silicon(ii) chloride (SiCl2)
685 (JSmol) -863.6 -834.1 10.5 18.8 Orthoclase (KAlSi3O8)
686 (JSmol) -2100.0 -2304.1 25.1 17.3 Nepheline ((KNa3O2)(Al2O3)2(SiO2)4)
711 (JSmol) -370.0 -334.8 -392.0 23.2 15.8 Potassium silicate (K2SiO3) (ICSD 1321814)
712 (JSmol) -706.5 -722.8 -851.1 1.0 22.5 Potassium hexafluorosilicate (K2SiF6) (ICSD 73722)
713 (JSmol) -1001.8 -965.8 11.1 23.8 Wadelite (K2Si4O9)
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))
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)
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)
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)
795 (JSmol) -929.7 -.- 25.4 -.- Thortveitite (Sc2Si2O7)
823 (JSmol) -652.6 -644.2 10.1 10.0 Titanite (CaTiSiO5)
865 (JSmol) -552.6 -622.3 20.2 24.4 Kosmochlor (Si2CrNaO6)
866 (JSmol) -17303.7 -14986.0 11.3 13.0 Emerald ((Al2O3)(BeO)3(SiO2)6)
888 (JSmol) -302.6 -302.0 27.7 22.0 Cr2SiO4
891 (JSmol) -1283.9 -1381.1 17.1 8.6 Uvarovite (Ca3Cr2Si3O12)
903 (JSmol) -317.7 -352.8 -194.5 42.3 37.9 Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
912 (JSmol) -845.8 -576.2 30.3 16.7 Johannsenite (CaMnSi2O6)
915 (JSmol) -413.6 -424.9 -145.6 36.0 50.5 Manganese(ii) orthosilicate (Mn2SiO4) (ICSD 26376)
929 (JSmol) -276.1 -300.5 -261.1 33.4 34.4 Iron silicate (FeSiO3) (ICSD 17055)
930 (JSmol) -566.9 -514.4 19.4 45.1 Nontronite (Fe(iii)Si2O5(OH))
944 (JSmol) -353.7 -366.4 -383.6 14.5 11.2 Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
1035 (JSmol) -306.7 -223.9 14.3 60.7 Dioptase Cu6(Si6O18) 6(H2O))
1083 (JSmol) -804.4 -836.0 24.5 19.7 Hardystonite ((CaO)2(ZnO)(SiO2)2)
1086 (JSmol) -425.8 -435.2 11.2 16.9 Hemimorphite (H2Zn2SiO5)
1087 (JSmol) -385.3 -376.0 -388.1 11.8 16.0 Willemite (Zn2SiO4)
1200 (JSmol) -73.4 -62.5 28.1 31.9 Silicon(ii) bromide (SiBr2)
1303 (JSmol) -390.5 -389.3 -484.0 24.3 39.9 Strontium metasilicate (SrSiO3) (ICSD 59308)
1316 (JSmol) -893.6 -954.4 21.3 36.4 Paracelsian (SrGa2Si2O8)
1319 (JSmol) -550.8 -551.9 -705.5 33.0 70.7 Strontium orthosilicate (Sr2SiO4) (ICSD 544865)
1347 (JSmol) -486.0 -497.1 -467.8 8.1 51.4 Zircon (ZrSiO4)
1421 (JSmol) -2189.1 -2159.4 12.5 12.3 Keggin (PIJFUJ)
1661 (JSmol) -533.8 -554.2 30.4 32.7 tetrakis(Imidazolidine-2-thione)-tellurium(ii) hexafluorosilicate (QAMCAJ)
1731 (JSmol) -23.4 -36.2 8.9 34.1 Silicon(ii) iodide (SiI2)
1781 (JSmol) -45.3 -40.9 -46.7 9.5 28.0 Silicon tetraiodide (SiI4) (ICSD 91745)
1827 (JSmol) -2019.3 -2079.4 41.1 49.6 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1861 (JSmol) -675.2 -850.7 20.7 28.6 Barium hexafluorosilicate (BaSiF6) (ICSD 201510)
1872 (JSmol) -1018.8 -1134.4 15.3 12.0 Benitoite ((BaO)(TiO2)(SiO2)3)
1881 (JSmol) -370.2 -653.0 8.2 18.6 bis(Tetrahydrofuran-O)-bis(bis(trimethylsilyl)amido)-barium (KILXOS)
1905 (JSmol) 143.5 -93.7 12.2 13.7 La Complex Sparkle (HINKAQ)
1952 (JSmol) -59.9 -388.7 23.6 23.5 Sm Complex Sparkle (XAGVOQ)
1999 (JSmol) -569.8 -956.6 38.4 26.7 Er Complex Sparkle (ICSD 413883)
2017 (JSmol) -344.9 -454.2 20.5 22.1 (2,2'-(1,3-dithiapropane-1,3-diyl)bis(6-t-butyl-4-methylphenolato))-bis(tetrahydrofuran)-((trimethylsilyl)methyl)-lutetium tetrahydrofuran solvate (JOJQAB)
2343 (JSmol) -273.8 -246.7 -274.3 23.4 12.0 Lead silicate (PbSiO3) (ICSD 250220)
2361 (JSmol) -329.3 -330.0 -358.1 27.0 13.1 Lead orthosilicate (Pb2SiO4) (ICSD 26343)