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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 14.27 kcal/mol, for 30 solids
Average unsigned error in PM6 HoF: 60.90 kcal/mol, for 30 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
356 (JSmol) 0.0 -10.1 -15.5 14.4 26.0 Silicon (Si)
357 (JSmol) -15.2 -25.2 -36.2 13.1 4.0 Moissanite (SiC)
358 (JSmol) -15.2 -26.4 -37.5 12.5 4.3 Silicon carbide (SiC)
359 (JSmol) -56.2 -49.6 29.1 32.0 Tetramethylsilane (TIVWOL)
360 (JSmol) -215.7 -193.2 13.5 24.3 Alpha Crystobalite (SiO2)
361 (JSmol) -217.7 -215.7 -189.4 6.6 20.7 Alpha quartz (SiO2)
362 (JSmol) -216.0 -189.4 6.1 18.2 Beta quartz (SiO2)
363 (JSmol) -215.4 -193.2 5.6 23.9 Beta Tridymite (SiO2)
364 (JSmol) -208.9 -190.7 15.9 9.9 Chabazite (SiO2)
365 (JSmol) -213.5 -187.2 4.4 17.0 Coesite (SiO2)
366 (JSmol) -182.4 -160.8 7.7 22.2 Stishovite (SiO2)
367 (JSmol) -394.2 -406.6 -341.7 14.8 38.1 Lithium silicate (Li2SiO3) (ICSD 853)
368 (JSmol) -506.0 -514.6 -340.3 6.4 23.2 Phenakite (Be2SiO4)
369 (JSmol) -935.1 -897.2 13.4 18.3 18-Crown-6 trans-tetrafluoro-diaqua-silicon dihydrate (YORRIG01)
370 (JSmol) -640.9 -614.0 -614.3 36.9 29.9 Ammonium hexafluorosilicate (2(NH4)SiF6) (ICSD 1120016)
371 (JSmol) -357.1 -378.9 24.8 44.3 Disodium silicate (Na2SiO3) (ICSD 74640)
372 (JSmol) -871.2 -844.6 13.2 37.7 Chesnokovite (Na2[SiO2(OH)2] 8(H2O))
373 (JSmol) -695.4 -680.4 -767.1 13.8 19.4 Sodium hexafluorosilicate (Na2SiF6) (ICSD 16598)
374 (JSmol) -370.2 -368.2 -324.2 13.9 13.3 Enstatite (MgSiO3)
375 (JSmol) -370.2 -376.2 -328.3 11.8 10.8 Perovskite (MgSiO3)
376 (JSmol) -519.6 -536.2 -452.9 17.5 4.7 Forsterite (Mg2SiO4)
377 (JSmol) -604.2 -555.5 19.0 18.1 Euclase ((BeO)2(Al2O3)(SiO2)2(H2O))
378 (JSmol) -619.5 -612.7 -684.2 20.5 43.1 Andalusite (Al2SiO5)
379 (JSmol) -620.1 -608.5 -707.7 23.3 37.2 Kyanite (Al2SiO5)
380 (JSmol) -583.7 -626.2 -707.7 16.8 48.7 Sillimanite (Al2SiO5)
381 (JSmol) -729.3 -845.8 11.7 43.6 Topaz (Al2SiO4F2)
382 (JSmol) -105.8 -98.7 36.3 81.7 Disilyl ether ((SiH3)2O)
383 (JSmol) -612.1 -625.5 -532.8 20.2 34.1 Li2Si2O5
384 (JSmol) -1097.0 -790.8 6.1 20.5 Bertrandite ((BeO)4(SiO2)2(H2O)
385 (JSmol) -726.4 -702.7 23.8 65.1 Kanemite (Na2O)(SiO2)4(H2O)7
386 (JSmol) -990.1 -880.0 9.5 13.2 Lizardite (Mg3Si2O5 (OH)4)
387 (JSmol) -643.3 -650.2 11.6 31.4 Illite ((Al2O3)2 (SiO2)8 (H2O)2)
388 (JSmol) -649.3 -625.8 18.0 30.4 Pyrophyllite (AlSi2O5(OH))
389 (JSmol) -724.7 -713.2 13.4 58.7 Spodumene ((LiAl(SiO3)2)
390 (JSmol) -685.7 -775.9 15.1 28.6 Jadeite ((Na2O)(Al2O3)(SiO2)2)
391 (JSmol) -950.6 -905.7 12.7 28.5 Dickite ((Al2O3)(SiO2)2(H2O)2)
392 (JSmol) -950.3 -903.1 11.1 29.8 Kaolinite ((Al2O3)(SiO2)2(H2O)2)
393 (JSmol) -950.5 -903.9 12.4 24.5 Nacrite ((Al2O3)(SiO2)2(H2O)2)
394 (JSmol) -942.4 -963.5 15.4 20.0 Albite ((NaAl)(Si3O8)
395 (JSmol) -1592.0 -1471.3 5.2 6.0 Pyrope ((Al2O3)(MgO)3(SiO2)3)
396 (JSmol) -1702.7 -1629.2 20.2 50.6 Yegorovite (Na4[Si4O8(OH)4] 7(H2O))
397 (JSmol) -1340.0 -1219.1 8.4 16.9 Talc (MgO)3(SiO2)4(H2O)
398 (JSmol) -1335.1 -1839.6 8.2 21.9 Vermiculite (Mg3Si4O10(OH)2)
399 (JSmol) -1177.2 -1082.5 15.1 15.0 Petalite (LiAlSi4O10)
400 (JSmol) -2288.0 -2228.3 10.1 38.4 Cordierite (Mg2Al4Si5O18)
401 (JSmol) -2189.0 -1872.5 9.7 12.3 Beryl ((Al2O3)(BeO)3(SiO2)6)
402 (JSmol) -2226.9 -2027.6 7.6 20.4 Aquamarine ((NaOH)(Al2O3)(BeO)3(SiO2)6)
403 (JSmol) -1372.8 -1256.1 7.8 70.6 Si8H8O12 (ICSD 75244)
404 (JSmol) -2815.7 -2532.9 10.0 17.7 Cummingtonite ((MgO)7(SiO2)8(H2O))
405 (JSmol) -10420.2 -9769.3 9.3 12.7 Mordenite (AlNaO2)(SiO2)11)
565 (JSmol) -1650.9 -1768.7 18.8 5.3 Sodalite ((Na2O)3(NaCl)2(Al2O3)3(SiO2)6)
582 (JSmol) -91.3 -67.6 39.8 71.2 Silicon(ii) chloride (SiCl2)
619 (JSmol) -863.8 -825.7 8.1 17.8 Orthoclase (KAlSi3O8)
620 (JSmol) -2104.1 -2274.9 24.1 18.3 Nepheline ((KNa3O2)(Al2O3)2(SiO2)4)
643 (JSmol) -370.0 -334.9 -385.4 23.6 16.4 Potassium silicate (K2SiO3) (ICSD 1321814)
644 (JSmol) -706.5 -722.9 -840.9 1.6 22.7 Potassium hexafluorosilicate (K2SiF6) (ICSD 73722)
645 (JSmol) -1000.9 -958.3 11.1 23.8 Wadelite (K2Si4O9)
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))
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)
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)
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)
727 (JSmol) -924.4 -793.3 16.8 24.0 Thortveitite (Sc2Si2O7)
755 (JSmol) -648.7 -635.1 9.8 10.0 Titanite (CaTiSiO5)
797 (JSmol) -554.1 -612.3 21.0 24.4 Kosmochlor (Si2CrNaO6)
798 (JSmol) -17307.0 -14726.7 10.6 13.2 Emerald ((Al2O3)(BeO)3(SiO2)6)
820 (JSmol) -301.5 -291.1 27.2 21.8 Cr2SiO4
823 (JSmol) -1284.9 -1352.4 16.7 4.2 Uvarovite (Ca3Cr2Si3O12)
835 (JSmol) -317.7 -352.2 -197.3 41.8 38.5 Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
844 (JSmol) -845.8 -565.7 29.6 15.8 Johannsenite (CaMnSi2O6)
847 (JSmol) -413.6 -425.0 -134.7 35.7 45.1 Manganese(ii) orthosilicate (Mn2SiO4) (ICSD 26376)
861 (JSmol) -276.1 -300.5 -254.7 33.0 34.4 Iron silicate (FeSiO3) (ICSD 17055)
862 (JSmol) -563.9 -506.2 17.2 44.4 Nontronite (Fe(iii)Si2O5(OH))
876 (JSmol) -353.7 -364.1 -377.9 14.7 11.5 Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
967 (JSmol) -307.8 -212.4 15.2 58.4 Dioptase Cu6(Si6O18) 6(H2O))
1014 (JSmol) -801.9 -819.8 25.7 20.8 Hardystonite ((CaO)2(ZnO)(SiO2)2)
1017 (JSmol) -385.3 -377.0 -375.9 12.3 16.0 Willemite (Zn2SiO4)
1018 (JSmol) -424.6 -420.5 11.4 16.2 Hemimorphite (H2Zn2SiO5)
1134 (JSmol) -75.1 -58.4 28.0 31.9 Silicon(ii) bromide (SiBr2)
1235 (JSmol) -390.5 -389.0 -480.0 24.9 39.9 Strontium metasilicate (SrSiO3) (ICSD 59308)
1246 (JSmol) -891.5 -944.0 21.4 36.4 Paracelsian (SrGa2Si2O8)
1249 (JSmol) -550.8 -536.8 -700.5 27.5 70.7 Strontium orthosilicate (Sr2SiO4) (ICSD 544865)
1282 (JSmol) -486.0 -501.4 -461.0 6.7 51.0 Zircon (ZrSiO4)
1351 (JSmol) -2160.8 -2033.6 15.1 12.0 Keggin (PIJFUJ)
1587 (JSmol) -529.8 -535.4 28.6 32.2 tetrakis(Imidazolidine-2-thione)-tellurium(ii) hexafluorosilicate (QAMCAJ)
1649 (JSmol) -23.4 -31.9 8.9 34.2 Silicon(ii) iodide (SiI2)
1705 (JSmol) -45.3 -44.5 -41.3 9.7 28.1 Silicon tetraiodide (SiI4) (ICSD 91745)
1754 (JSmol) -2012.0 -2018.8 40.7 42.0 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1789 (JSmol) -676.0 -842.2 20.6 28.5 Barium hexafluorosilicate (BaSiF6) (ICSD 201510)
1790 (JSmol) -368.7 -687.7 11.9 17.4 bis(Tetrahydrofuran-O)-bis(bis(trimethylsilyl)amido)-barium (KILXOS)
1805 (JSmol) -1019.1 -1117.8 15.4 10.7 Benitoite ((BaO)(TiO2)(SiO2)3)
1834 (JSmol) -677.6 -945.8 12.4 12.1 La Complex Sparkle (HINKAQ)
1875 (JSmol) -55.8 -412.3 24.8 18.9 Sm Complex Sparkle (XAGVOQ)
1924 (JSmol) -567.2 -930.4 36.0 25.3 Er Complex Sparkle (ICSD 413883)
1949 (JSmol) -314.5 -484.7 23.0 16.4 (2,2'-(1,3-dithiapropane-1,3-diyl)bis(6-t-butyl-4-methylphenolato))-bis(tetrahydrofuran)-((trimethylsilyl)methyl)-lutetium tetrahydrofuran solvate (JOJQAB)
2263 (JSmol) -273.8 -246.3 -268.5 18.7 12.2 Lead silicate (PbSiO3) (ICSD 250220)
2285 (JSmol) -329.3 -330.0 -351.5 28.4 13.1 Lead orthosilicate (Pb2SiO4) (ICSD 26343)