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 143 Potassium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 22.47 kcal/mol, for 40 solids
Average unsigned error in PM6 HoF: 48.56 kcal/mol, for 40 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
597 (JSmol) 0.0 21.5 -4.5 0.0 51.4 Potassium (K) (ICSD 44670)
598 (JSmol) -54.3 -44.2 -0.7 41.0 77.8 Potassium borohydride (KBH4) (ICSD 99264)
599 (JSmol) 14.2 -18.5 37.5 25.9 Potassium acetylide (K2C2) (ICSD 89528)
600 (JSmol) -30.8 -10.2 -4.1 45.8 44.3 Potassium amide (KNH2) (ICSD 24519)
601 (JSmol) -24.9 -7.4 -73.4 23.9 16.7 Potassium cyanide (KCN) (ICSD 27350)
602 (JSmol) -86.5 -84.8 40.4 60.1 Potassium deuteriooxide (KOH) (ICSD 65163)
603 (JSmol) -162.0 -146.7 32.2 89.3 Potassium hydroxide hydrate (KOH (H2O)) (ICSD 47114)
604 (JSmol) -160.2 -143.2 29.9 86.8 Potassium hydroxide hydrate (KOH H2O) (ICSD 1706151)
605 (JSmol) -234.6 -219.2 -251.3 13.4 10.7 Potassium metaborate KBO2) (ICSD 1000173)
606 (JSmol) -162.4 -145.6 -159.0 16.1 5.3 Potassium formate (POTFRM)
607 (JSmol) -88.4 -78.8 -126.7 22.3 41.6 Potassium nitrite (KNO2) (ICSD 1906878)
608 (JSmol) -88.4 -76.9 -126.4 71.9 72.1 Potassium nitrite (KNO2) (ICSD 36202)
609 (JSmol) -78.9 -127.1 20.7 44.9 Potassium nitrite (KNO2) (ICSD 86117)
610 (JSmol) -230.2 -211.5 -231.3 26.1 60.0 Kalicinite (KHCO3)
611 (JSmol) -135.5 -180.8 21.0 37.7 catena-((mu-8-Rhodizonato)-di-potassium) (ZZZHDA01)
612 (JSmol) -118.2 -98.9 -136.7 25.0 3.9 Niter (KNO3)
613 (JSmol) -282.1 -288.5 17.7 22.5 Potassium hydrogen acetate
614 (JSmol) -397.9 -329.0 22.5 69.3 Potassium hydroxide tetrahydrate (KOH 4(H2O)) (ICSD 36598)
615 (JSmol) -135.6 -142.6 -185.7 1.0 28.5 KF
616 (JSmol) -221.0 -185.0 -224.4 2.6 22.1 Potassium hydrogen fluoride (KHF2) (ICSD 18094)
617 (JSmol) -453.0 -447.1 21.2 11.4 Potassium aluminum carbonate hydroxide (KAlCO3 (2(OH))
618 (JSmol) -522.6 -493.4 13.7 17.2 Hydrated potassium dawsonite (KAl(CO3)(OH)2 H2O)
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)
621 (JSmol) -294.3 -304.2 27.2 12.3 Potassium cyclo-hexaphosphate (KPO3)
622 (JSmol) -342.5 -344.9 13.6 29.4 KPO3 2(H2O)
623 (JSmol) -374.8 -347.3 -338.1 22.5 21.9 Potassium dihydrogenphosphate (KH2PO4) (ICSD 87895)
624 (JSmol) -575.6 -640.2 28.0 29.4 Potassium hexafluorophosphate (KPF6) (ICSD 1616491)
625 (JSmol) -777.8 -735.4 6.1 24.4 Potassium adenosine-5'-diphosphate dihydrate (KADPHD02)
626 (JSmol) -907.0 -977.4 50.3 22.4 Disodium potassium cyclo-triphosphate (Na2KP3O9) (ICSD 2346)
627 (JSmol) -885.7 -963.0 50.5 30.5 Sodium potassium trimetaphosphate (Na2KP3O9)
628 (JSmol) -277.4 -264.3 -278.1 17.9 21.7 Mercallite (KHSO4)
629 (JSmol) -644.0 -653.9 7.4 10.8 Nonactin-potassium thiocyanate (NONKCS)
630 (JSmol) -1456.5 -1250.5 20.4 43.4 Potassium alum (KAl(SO4)2 12(H2O))
631 (JSmol) -1267.5 -1126.7 20.5 8.6 Alunite (KAl3(SO4)2(OH)6)
632 (JSmol) -104.4 -104.8 -113.7 3.2 12.8 Sylvite (KCl)
633 (JSmol) -95.1 -119.9 -151.8 23.0 32.7 Potassium chlorate (KClO3) (ICSD 26409)
634 (JSmol) -102.8 -100.9 -128.5 4.7 46.1 Potassium perchlorate (KClO4) (ICSD 1137)
635 (JSmol) -3527.2 -4015.5 14.8 37.1 Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
636 (JSmol) -674.5 -619.8 37.2 37.9 Carnallite (KMg(H2O)6Cl3)
637 (JSmol) -86.4 -68.8 -128.0 11.8 17.4 Potassium oxide (K2O) (ICSD 44674)
638 (JSmol) -275.1 -244.4 -320.6 11.1 19.6 Potassium carbonate (hexagonal) (K2CO3) (ICSD 1816694)
639 (JSmol) -275.1 -245.8 -316.7 18.4 17.5 Potassium carbonate (K2CO3) (ICSD 10191)
640 (JSmol) -275.1 -246.4 -315.8 9.4 12.3 Potassium carbonate (K2CO3) (ICSD 1816695)
641 (JSmol) -321.7 -286.0 -357.6 16.7 4.1 Potassium oxalate (QQQAZJ05)
642 (JSmol) -382.0 -390.6 23.3 36.3 catena-((mu-8-Croconato)-di-aqua-di-potassium) (XEYYUV)
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)
646 (JSmol) -91.0 -119.9 -140.9 2.6 17.1 Potassium sulfide (K2S) (ICSD 1004186)
647 (JSmol) -343.6 -309.1 -377.5 8.4 20.8 Arcanite (K2SO4)
648 (JSmol) -892.3 -824.9 15.1 37.1 Leonite (K2Mg(SO4)2 4(H2O))
649 (JSmol) -795.0 -1055.6 12.6 29.0 Potassium hexafluoroaluminate (K3AlF6) (ICSD 381848)
650 (JSmol) -466.1 -447.6 -517.3 9.6 22.0 Potassium phosphate (K3PO4) (ICSD 158801)
651 (JSmol) -1257.5 -1304.6 14.8 27.2 Potassium beryllium bis(malonate) hemihydrate (MALBEK)
652 (JSmol) -1367.2 -1379.4 13.7 30.8 Tetrapotassium tetrametaphosphate tetrahydrate (K4H8P4O16)
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))
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)
775 (JSmol) -560.3 -477.8 30.0 18.2 Potassium oxovanadium (iv) phosphate(v) (KVPO5) (ICSD 411492)
776 (JSmol) -297.8 -303.0 8.3 5.7 Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
809 (JSmol) -442.3 -557.6 15.2 31.2 Potassium (tetramethylenediamine-N,N,N',N'-tetra-acetato)-chromium(iii) monohydrate (YITNAQ01)
810 (JSmol) -804.0 -776.2 19.8 34.3 trans-Potassium bis(oxalato-O,O')-diaqua-chromium trihydrate (KOXACR)
811 (JSmol) -1389.9 -1017.5 30.2 54.1 Chromium potassium alum (KCr(SO4)2 12(H2O))
812 (JSmol) -314.0 -372.1 30.6 5.2 Tarapacaite (K2CrO4)
814 (JSmol) -1178.1 -1078.4 14.6 24.2 Calcium potassium trisoxalato chromate(III) pentahydrate (KCaCr(III)(C2O4)3 5(H2O))
822 (JSmol) -488.5 -548.2 18.1 33.6 Potassium dichromate (K2Cr2O7) (ICSD 10371)
843 (JSmol) -200.1 -197.7 -236.6 29.3 6.3 Potassium permanganate (KMnO4)
873 (JSmol) -59.7 -88.9 -240.0 19.3 37.9 Potassium hexacyanoferrate (K3Fe(CN)6) (ICSD 23047)
879 (JSmol) -180.9 -131.9 10.5 41.4 Prussian blue (KFe(II)Fe(III)(CN)6)
914 (JSmol) -211.1 -206.7 45.1 39.7 Potassium tetracarbonyl-cobalt (FUBZAD)
943 (JSmol) -160.7 -185.2 21.6 26.3 Potassium trichloroniccolate(ii) (KNiCl3) (ICSD 10508)
1049 (JSmol) -615.8 -838.0 27.4 37.7 Potassium hexafluorogermanate (K2GeF6) (ICSD 30310)
1067 (JSmol) -477.6 -604.8 18.2 48.6 Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
1075 (JSmol) -305.7 -370.2 24.7 29.6 Potassium dihydrogen arsenate (KHAs2O6)
1094 (JSmol) -93.9 -137.2 15.0 34.5 Potassium 1,2-diseleno-oxalate (SEOXAK)
1117 (JSmol) -94.1 -88.8 -99.8 2.6 11.2 KBr
1118 (JSmol) -86.1 -47.7 -113.2 12.4 31.2 Potassium bromate (KBrO3) (ICSD 47173)
1119 (JSmol) -68.8 -60.4 -18.7 3.9 25.2 Potassium perbromate KBrO4) (ICSD 15222)
1265 (JSmol) -824.2 -1174.8 7.9 56.6 Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
1266 (JSmol) -1164.8 -1345.6 11.7 37.0 Pentapotassium octakis(formato)-yttrium (CAVYUT)
1307 (JSmol) -209.9 -170.6 26.2 28.4 (18-Crown-6-potassium) (h5-cyclopentadienyl)-(h7-heptatrienyl)-niobium (KOSMEK)
1312 (JSmol) -488.7 -459.3 26.0 4.2 Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
1313 (JSmol) -419.8 -427.2 8.3 27.4 Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667)
1341 (JSmol) -358.2 -315.7 -364.8 32.2 13.7 Potassium molybdate (K2MoO4) (ICSD 16154)
1342 (JSmol) -394.1 -429.0 10.7 28.7 K3MoCl6
1343 (JSmol) -394.6 -460.8 16.5 41.2 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)
1350 (JSmol) -517.9 -640.2 22.4 33.3 Potassium (mu-2-acetato-O,O')-bis(mu-2-hydroxo)-(mu-2-N,N,N',N'-ethylenediaminetetra-acetato-N,N',O,O',O'',O''')-di-molybdenum(iii) bis(molybdenum(iii)) (HAENMO)
1363 (JSmol) -1108.3 -1161.1 22.4 40.4 Tetra-potassium bis((mu-2-oxo)-bis(oxalato-O,O')-technetium(iv)) trihydrate (SOSSAU)
1377 (JSmol) -175.1 -304.8 16.5 86.0 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
1408 (JSmol) -705.5 -699.0 21.9 65.3 Potassium bis(oxalato-O,O')-palladium(ii) tetrahydrate (POXPDH)
1409 (JSmol) -299.1 -322.8 12.7 2.4 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)
1455 (JSmol) -270.2 -1038.6 75.5 99.9 Potassium silver carbonate (KAgCO3) (ICSD 1903697)
1483 (JSmol) -241.2 -273.2 14.0 18.1 catena-(Potassium (mu-4-2-ethylimidazole-4,5-dicarboxylato)-cadmium(ii)) (KOLXAL)
1484 (JSmol) -361.4 -517.6 18.5 80.5 Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)
1485 (JSmol) -464.8 -431.6 11.9 24.1 Potassium tris(acetylacetonato)-cadmium(ii) monohydrate (KACCDM)
1486 (JSmol) -425.8 -427.6 11.9 42.5 catena-(Imidazolium potassium bis(mu-2-oxalato)-cadmium) (MAZYER)
1487 (JSmol) -289.7 -353.7 22.3 47.7 catena-(tris(mu-2-Thiocyanato)-cadmium (18-crown-6)-potassium clathrate) (RAPVAF)
1500 (JSmol) -209.8 -131.9 14.6 20.5 (18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridine solvate (YUXXIY)
1501 (JSmol) -465.5 -467.1 27.4 22.6 (18-Crown-6)-potassium bis(Chloro-(2,3,4,5-tetramethylphospholyl-P)-indium) (JEZDUN)
1502 (JSmol) -1104.8 -1102.1 13.3 47.6 Tri-potassium bis(nitrilotriacetato)-indium(iii) pentahydrate (ZUFXAZ)
1526 (JSmol) -562.8 -617.4 24.8 26.4 Potassium bis(oxalato)-tin(ii) monohydrate (KSNOXL)
1527 (JSmol) -618.8 -776.6 22.8 42.3 Potassium hexafluorostannate (K2SnF6) (ICSD 376982)
1557 (JSmol) -471.4 -583.3 8.7 60.8 Potassium hexafluoroantimonate (KSbF6) (ICSD 632)
1570 (JSmol) -826.7 -835.4 31.1 42.6 Di-potassium bis(tartrato)-di-antimony trihydrate (DKSBTR)
1575 (JSmol) -1102.2 -944.6 27.4 33.2 tris(18-Crown-6 Diammine potassium) undeca-antimonide ammonia solvate (DELHAE)
1601 (JSmol) -1232.0 -2376.6 35.5 79.5 Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
1620 (JSmol) -78.4 -67.2 -82.5 27.4 7.1 KI
1621 (JSmol) -119.0 -82.7 -196.7 24.2 45.8 Potassium iodate (cubic) (KIO3) (ICSD 28545)
1622 (JSmol) -119.9 -83.5 -209.7 10.7 49.0 Potassium iodate (hexagonal) (KIO3) (ICSD 97995)
1623 (JSmol) -119.8 -84.2 -222.4 10.4 46.7 Potassium iodate (triclinic) (KIO3) (ICSD 20198)
1624 (JSmol) -111.7 -91.7 -199.0 15.3 57.2 Potassium periodate (KIO4) (ICSD 83376)
1699 (JSmol) -450.9 -425.4 29.7 35.6 18-Crown-6 potassium tricarbonyl-tri-iodo-ruthenium (FEHGEE)
1738 (JSmol) -171.9 -82.4 58.7 61.9 Potassium fluorotrioxoxenate (KXeO3F) (ICSD 15219)
1754 (JSmol) -2012.0 -2018.8 40.7 42.0 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1772 (JSmol) -182.1 -247.6 20.6 49.6 Dicesium potassium hexacyano-iron(iii) (JIHPAR)
1847 (JSmol) -767.8 -1612.6 14.7 62.4 Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
1862 (JSmol) -119.1 -577.5 12.7 15.3 Pr Complex Sparkle (ICSD 411291)
1869 (JSmol) 25.6 -476.9 13.3 15.9 Nd Complex Sparkle (ICSD 411290)
1878 (JSmol) -26.9 -440.5 14.2 19.4 Sm Complex Sparkle (ICSD 409528)
1924 (JSmol) -567.2 -930.4 36.0 25.3 Er Complex Sparkle (ICSD 413883)
2029 (JSmol) -366.3 -430.8 7.4 49.6 Dipotassium tungstate (K2WO4)
2080 (JSmol) -705.6 -672.9 12.0 31.8 Di-potassium dioxo-bis(oxalato-O,O')-osmium(vi) dihydrate (BOGPOD)
2121 (JSmol) -342.2 -720.3 23.5 48.5 Potassium hexafluoroiridate(iv) (K2IrF6) (ICSD 95779)
2141 (JSmol) -187.1 -153.2 20.4 22.9 Zeise's salt - Potassium trichloroethylene platinate monohydrate (KCLEPT12)
2142 (JSmol) -483.3 -547.6 45.5 18.3 Potassium hexafluoroplatinate(iv) (K2PtF6) (ICSD 16892)
2143 (JSmol) -275.3 -244.3 3.4 16.0 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)
2144 (JSmol) -2801.4 -2625.7 11.1 20.5 bis(Cucurbit(5)uril) bis(aqua-potassium) hexachloro-platinate monohydrate clathrate hydrate (OFOMEC)
2172 (JSmol) 107.3 79.3 34.0 26.5 2,2'-Bipyridyl potassium dicyano-gold(i) (PCAUPY)
2173 (JSmol) -209.7 -221.6 32.5 25.3 Dicycle 18-crown-6 potassium dicyano-gold (COXCUN)
2174 (JSmol) -323.7 -369.8 19.3 22.4 bis(15-Crown-5)-potassium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')-gold(i) (CEBHAT)
2175 (JSmol) -338.6 -337.1 25.5 47.9 18-Crown-6 potassium dichloroaurate(i) (MUVTAY)
2203 (JSmol) -7.7 27.7 -99.6 10.9 9.8 Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
2212 (JSmol) -642.9 -719.7 24.1 21.1 (18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
2237 (JSmol) -528.2 -867.7 15.2 56.3 Potassium hexafluorothallate(iii) (K3TlF6) (ICSD 19068)
2243 (JSmol) -407.4 -618.6 10.7 34.0 bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
2299 (JSmol) -4500.4 -29972.9 23.8 84.8 Boleite (KPb26Ag9Cu24Cl62(OH)48)
2316 (JSmol) -361.1 -608.1 45.6 72.8 Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
2317 (JSmol) -891.5 -907.5 20.1 26.2 Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
2318 (JSmol) -575.8 -821.0 6.8 45.4 Dipotassium (pentaformato-O,O')-bismuth (CAVZUU)
2319 (JSmol) -581.6 -883.4 21.3 58.8 catena-(bis(18-Crown-6-potassium) bis(mu-4-thiocyanato-S,S,S,S,N)-bis(mu-2-thiocyanato-S,N)-bis(mu-2-isothiocyanato-N,S)-bismuth-potassium) (WETRIW)
2337 (JSmol) -667.0 -559.7 26.6 19.4 Potassium octapyridinium tris(hexachlorobismuthate(iii)) (BIPGAJ)