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 144 Potassium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 23.28 kcal/mol, for 40 solids
Average unsigned error in PM6-D3H4 HoF: 52.62 kcal/mol, for 40 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
664 (JSmol) 0.0 21.5 -7.8 0.0 74.7 Potassium (K) (ICSD 44670)
665 (JSmol) -54.3 -43.5 1.9 37.8 78.9 Potassium borohydride (KBH4) (ICSD 99264)
666 (JSmol) -30.8 -12.1 -30.7 42.0 48.1 Potassium amide (KNH2) (ICSD 24519)
667 (JSmol) -24.9 -7.3 -76.3 21.9 17.1 Potassium cyanide (KCN) (ICSD 27350)
668 (JSmol) -87.2 -86.6 44.9 59.6 Potassium deuteriooxide (KOH) (ICSD 65163)
669 (JSmol) -162.4 -146.0 -163.3 17.7 12.9 Potassium formate (POTFRM)
670 (JSmol) -162.5 -149.2 35.1 89.9 Potassium hydroxide hydrate (KOH (H2O)) (ICSD 47114)
671 (JSmol) -162.3 -143.3 36.7 86.7 Potassium hydroxide hydrate (KOH H2O) (ICSD 1706151)
672 (JSmol) -234.6 -219.3 -254.0 11.7 10.4 Potassium metaborate KBO2) (ICSD 1000173)
673 (JSmol) -88.4 -78.6 -129.5 22.1 41.6 Potassium nitrite (KNO2) (ICSD 1906878)
674 (JSmol) -88.4 -76.9 -129.6 71.8 71.9 Potassium nitrite (KNO2) (ICSD 36202)
675 (JSmol) -78.5 -130.8 22.4 45.7 Potassium nitrite (KNO2) (ICSD 86117)
676 (JSmol) -230.2 -211.8 -240.1 25.5 58.8 Kalicinite (KHCO3)
677 (JSmol) -135.9 -185.9 20.8 37.6 catena-((mu-8-Rhodizonato)-di-potassium) (ZZZHDA01)
678 (JSmol) -118.2 -99.3 -144.4 27.3 41.4 Niter (KNO3)
679 (JSmol) -283.2 -288.5 20.1 23.2 Potassium hydrogen acetate
680 (JSmol) -398.6 -339.8 26.5 69.6 Potassium hydroxide tetrahydrate (KOH 4(H2O)) (ICSD 36598)
681 (JSmol) -135.6 -142.1 -188.0 17.7 29.2 KF
682 (JSmol) -221.0 -198.5 -227.8 35.8 21.7 Potassium hydrogen fluoride (KHF2) (ICSD 18094)
683 (JSmol) -451.5 -461.6 23.4 11.6 Potassium aluminum carbonate hydroxide (KAlCO3 (2(OH))
684 (JSmol) -521.3 -510.5 14.8 19.3 Hydrated potassium dawsonite (KAl(CO3)(OH)2 H2O)
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)
687 (JSmol) -294.2 -309.6 27.9 12.1 Potassium cyclo-hexaphosphate (KPO3)
688 (JSmol) -347.5 -351.9 28.0 28.1 KPO3 2(H2O)
689 (JSmol) -374.8 -347.5 -344.9 21.8 19.5 Potassium dihydrogenphosphate (KH2PO4) (ICSD 87895)
690 (JSmol) -573.5 -648.9 28.8 29.1 Potassium hexafluorophosphate (KPF6) (ICSD 1616491)
691 (JSmol) -799.6 -788.7 22.6 19.8 Potassium adenosine-5'-diphosphate dihydrate (KADPHD02)
692 (JSmol) -909.8 -989.2 50.2 23.5 Disodium potassium cyclo-triphosphate (Na2KP3O9) (ICSD 2346)
693 (JSmol) -883.5 -981.4 51.0 30.6 Sodium potassium trimetaphosphate (Na2KP3O9)
694 (JSmol) -277.4 -264.7 -289.6 20.1 19.7 Mercallite (KHSO4)
695 (JSmol) -661.1 -653.2 9.1 11.5 Nonactin-potassium thiocyanate (NONKCS)
696 (JSmol) -1484.4 -1312.8 12.5 10.4 Alum (KAl(SO4)2 12(H2O))
697 (JSmol) -1465.9 -1295.3 26.8 43.7 Potassium alum (KAl(SO4)2 12(H2O))
698 (JSmol) -1266.3 -1185.1 21.5 11.0 Alunite (KAl3(SO4)2(OH)6)
699 (JSmol) -104.4 -104.0 -116.8 4.5 16.7 Sylvite (KCl)
700 (JSmol) -95.1 -129.3 -157.7 31.7 42.9 Potassium chlorate (KClO3) (ICSD 26409)
701 (JSmol) -102.8 -113.4 -135.8 41.8 50.9 Potassium perchlorate (KClO4) (ICSD 1137)
702 (JSmol) -3535.4 -4103.5 17.3 37.5 Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
703 (JSmol) -683.4 -629.3 40.9 42.3 Carnallite (KMg(H2O)6Cl3)
704 (JSmol) 23.9 -41.2 36.7 26.6 Potassium acetylide (K2C2) (ICSD 89528)
705 (JSmol) -86.4 -81.8 -130.3 41.0 19.3 Potassium oxide (K2O) (ICSD 44674)
706 (JSmol) -275.1 -246.6 -320.3 22.1 17.4 Potassium carbonate (K2CO3) (ICSD 10191)
707 (JSmol) -275.1 -246.7 -319.8 12.8 12.5 Potassium carbonate (K2CO3) (ICSD 1816695)
708 (JSmol) -275.1 -245.5 -326.7 22.1 19.8 Potassium carbonate (hexagonal) (K2CO3) (ICSD 1816694)
709 (JSmol) -321.7 -285.7 -364.3 17.5 7.5 Potassium oxalate (QQQAZJ05)
710 (JSmol) -385.2 -405.7 23.0 38.8 catena-((mu-8-Croconato)-di-aqua-di-potassium) (XEYYUV)
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)
714 (JSmol) -91.0 -117.8 -145.9 8.6 18.4 Potassium sulfide (K2S) (ICSD 1004186)
715 (JSmol) -343.6 -313.1 -380.2 21.1 19.9 Arcanite (K2SO4)
716 (JSmol) -893.2 -867.0 13.6 39.1 Leonite (K2Mg(SO4)2 4(H2O))
717 (JSmol) -795.0 -844.3 -1072.4 13.2 29.0 Potassium hexafluoroaluminate (K3AlF6) (ICSD 381848)
718 (JSmol) -466.1 -446.9 -526.4 11.2 21.7 Potassium phosphate (K3PO4) (ICSD 158801)
719 (JSmol) -1271.3 -1327.7 30.9 27.8 Potassium beryllium bis(malonate) hemihydrate (MALBEK)
720 (JSmol) -1389.7 -1407.6 29.4 29.9 Tetrapotassium tetrametaphosphate tetrahydrate (K4H8P4O16)
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))
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)
843 (JSmol) -558.7 -487.6 29.0 18.3 Potassium oxovanadium (iv) phosphate(v) (KVPO5) (ICSD 411492)
844 (JSmol) -387.4 598.4 8.5 -.- Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
877 (JSmol) -448.5 -551.2 17.3 32.8 Potassium (tetramethylenediamine-N,N,N',N'-tetra-acetato)-chromium(iii) monohydrate (YITNAQ01)
878 (JSmol) -813.8 -794.7 25.5 34.4 trans-Potassium bis(oxalato-O,O')-diaqua-chromium trihydrate (KOXACR)
879 (JSmol) -1383.7 -1232.7 34.5 57.9 Chromium potassium alum (KCr(SO4)2 12(H2O))
880 (JSmol) -312.6 -379.0 32.3 3.3 Tarapacaite (K2CrO4)
882 (JSmol) -1181.0 -1112.1 16.2 20.0 Calcium potassium trisoxalato chromate(III) pentahydrate (KCaCr(III)(C2O4)3 5(H2O))
890 (JSmol) -545.5 -571.7 39.6 39.2 Potassium dichromate (K2Cr2O7) (ICSD 10371)
911 (JSmol) -200.1 -224.8 -246.1 63.8 22.2 Potassium permanganate (KMnO4)
941 (JSmol) -59.7 -88.9 -255.0 19.0 38.0 Potassium hexacyanoferrate (K3Fe(CN)6) (ICSD 23047)
947 (JSmol) -183.7 -173.6 10.0 46.9 Prussian blue (KFe(II)Fe(III)(CN)6)
982 (JSmol) -212.4 -509.0 48.2 96.9 Potassium tetracarbonyl-cobalt (FUBZAD)
1011 (JSmol) -161.2 -193.1 22.1 27.9 Potassium trichloroniccolate(ii) (KNiCl3) (ICSD 10508)
1118 (JSmol) -614.2 -844.7 28.7 38.2 Potassium hexafluorogermanate (K2GeF6) (ICSD 30310)
1136 (JSmol) -478.3 -616.3 18.1 49.7 Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
1144 (JSmol) -306.2 -385.0 23.8 30.3 Potassium dihydrogen arsenate (KHAs2O6)
1163 (JSmol) -93.5 -142.6 14.9 35.0 Potassium 1,2-diseleno-oxalate (SEOXAK)
1187 (JSmol) -94.1 -89.4 -102.2 9.2 4.9 KBr
1188 (JSmol) -86.1 -52.4 -117.9 29.0 33.4 Potassium bromate (KBrO3) (ICSD 47173)
1189 (JSmol) -68.8 -108.4 -41.3 44.8 52.6 Potassium perbromate KBrO4) (ICSD 15222)
1335 (JSmol) -821.3 -1198.0 7.5 57.3 Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
1336 (JSmol) -1172.3 -1384.4 11.1 44.1 Pentapotassium octakis(formato)-yttrium (CAVYUT)
1377 (JSmol) -219.9 -184.1 16.2 28.5 (18-Crown-6-potassium) (h5-cyclopentadienyl)-(h7-heptatrienyl)-niobium (KOSMEK)
1382 (JSmol) -509.0 -479.8 29.2 16.7 Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
1383 (JSmol) -420.2 -447.5 1.0 23.2 Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667)
1411 (JSmol) -358.2 -314.5 -372.6 32.3 13.7 Potassium molybdate (K2MoO4) (ICSD 16154)
1412 (JSmol) -391.7 -441.8 10.3 30.1 K3MoCl6
1413 (JSmol) -394.5 -470.5 15.9 42.8 Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)
1420 (JSmol) -522.0 -.- 27.8 -.- 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)
1433 (JSmol) -1113.3 -1192.7 20.7 40.2 Tetra-potassium bis((mu-2-oxo)-bis(oxalato-O,O')-technetium(iv)) trihydrate (SOSSAU)
1441 (JSmol) -175.9 -154.0 16.2 29.6 catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
1473 (JSmol) -718.6 -708.1 28.2 62.5 Potassium bis(oxalato-O,O')-palladium(ii) tetrahydrate (POXPDH)
1474 (JSmol) -299.6 -330.0 11.3 4.3 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)
1498 (JSmol) -282.0 -988.5 81.6 -.- Potassium silver carbonate (KAgCO3) (ICSD 1903697)
1554 (JSmol) -365.2 -453.1 24.3 77.1 Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)
1555 (JSmol) -466.6 -423.9 13.7 20.1 Potassium tris(acetylacetonato)-cadmium(ii) monohydrate (KACCDM)
1556 (JSmol) -444.7 -456.3 18.6 44.0 catena-(Imidazolium potassium bis(mu-2-oxalato)-cadmium) (MAZYER)
1557 (JSmol) -244.5 -286.0 22.6 18.9 catena-(Potassium (mu-4-2-ethylimidazole-4,5-dicarboxylato)-cadmium(ii)) (KOLXAL)
1558 (JSmol) -295.4 -363.5 16.7 47.7 catena-(tris(mu-2-Thiocyanato)-cadmium (18-crown-6)-potassium clathrate) (RAPVAF)
1561 (JSmol) -492.8 -452.6 22.0 20.3 (18-Crown-6)-potassium bis(Chloro-(2,3,4,5-tetramethylphospholyl-P)-indium) (JEZDUN)
1562 (JSmol) -215.9 -166.7 11.9 21.2 (18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridine solvate (YUXXIY)
1567 (JSmol) -1105.4 -1119.1 13.8 51.8 Tri-potassium bis(nitrilotriacetato)-indium(iii) pentahydrate (ZUFXAZ)
1587 (JSmol) -576.3 -636.5 55.0 28.1 Potassium bis(oxalato)-tin(ii) monohydrate (KSNOXL)
1588 (JSmol) -619.2 -787.8 28.4 43.1 Potassium hexafluorostannate (K2SnF6) (ICSD 376982)
1620 (JSmol) -474.5 -599.8 27.5 64.9 Potassium hexafluoroantimonate (KSbF6) (ICSD 632)
1641 (JSmol) -829.1 -862.9 31.5 45.4 Di-potassium bis(tartrato)-di-antimony trihydrate (DKSBTR)
1648 (JSmol) -1112.1 -894.5 27.1 33.7 tris(18-Crown-6 Diammine potassium) undeca-antimonide ammonia solvate (DELHAE)
1674 (JSmol) -1246.1 -2371.1 23.4 78.8 Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
1689 (JSmol) -78.4 -66.8 -84.8 29.9 5.4 KI
1694 (JSmol) -119.0 -81.7 -202.3 40.5 45.8 Potassium iodate (cubic) (KIO3) (ICSD 28545)
1695 (JSmol) -119.9 -81.1 -216.7 27.7 48.9 Potassium iodate (hexagonal) (KIO3) (ICSD 97995)
1696 (JSmol) -119.8 -81.8 -233.2 2.0 56.6 Potassium iodate (triclinic) (KIO3) (ICSD 20198)
1697 (JSmol) -111.7 -94.0 -205.8 15.3 57.0 Potassium periodate (KIO4) (ICSD 83376)
1772 (JSmol) -456.8 -431.0 28.3 35.7 18-Crown-6 potassium tricarbonyl-tri-iodo-ruthenium (FEHGEE)
1804 (JSmol) -170.4 -86.7 59.0 62.0 Potassium fluorotrioxoxenate (KXeO3F) (ICSD 15219)
1827 (JSmol) -2019.3 -2079.4 41.1 49.6 Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
1846 (JSmol) -181.5 -257.4 26.1 49.7 Dicesium potassium hexacyano-iron(iii) (JIHPAR)
1922 (JSmol) -763.7 -1618.3 18.2 62.4 Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
1933 (JSmol) -137.1 -626.6 20.0 16.9 Pr Complex Sparkle (ICSD 411291)
1942 (JSmol) 9.4 -527.0 21.3 20.8 Nd Complex Sparkle (ICSD 411290)
1949 (JSmol) -35.1 -474.4 17.4 22.0 Sm Complex Sparkle (ICSD 409528)
1999 (JSmol) -569.8 -956.6 38.4 26.7 Er Complex Sparkle (ICSD 413883)
2093 (JSmol) -406.2 -438.7 54.9 49.6 Dipotassium tungstate (K2WO4)
2145 (JSmol) -704.1 -710.5 14.0 49.1 Di-potassium dioxo-bis(oxalato-O,O')-osmium(vi) dihydrate (BOGPOD)
2189 (JSmol) -402.9 -.- 26.7 -.- Potassium hexafluoroiridate(iv) (K2IrF6) (ICSD 95779)
2213 (JSmol) -277.3 -250.7 3.8 16.0 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)
2214 (JSmol) -481.6 -556.4 47.3 18.3 Potassium hexafluoroplatinate(iv) (K2PtF6) (ICSD 16892)
2217 (JSmol) -186.8 -155.4 22.9 23.0 Zeise's salt - Potassium trichloroethylene platinate monohydrate (KCLEPT12)
2219 (JSmol) -2899.6 -2802.4 17.8 24.3 bis(Cucurbit(5)uril) bis(aqua-potassium) hexachloro-platinate monohydrate clathrate hydrate (OFOMEC)
2230 (JSmol) -344.1 -338.6 34.4 48.9 18-Crown-6 potassium dichloroaurate(i) (MUVTAY)
2231 (JSmol) 104.9 65.4 35.9 26.3 2,2'-Bipyridyl potassium dicyano-gold(i) (PCAUPY)
2237 (JSmol) -216.7 -223.3 19.2 33.0 Dicycle 18-crown-6 potassium dicyano-gold (COXCUN)
2252 (JSmol) -330.1 -388.2 21.2 21.0 bis(15-Crown-5)-potassium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')-gold(i) (CEBHAT)
2281 (JSmol) -7.7 27.5 -108.3 10.7 9.8 Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
2288 (JSmol) -645.4 -726.4 19.8 20.7 (18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
2304 (JSmol) -526.4 -885.9 15.0 56.6 Potassium hexafluorothallate(iii) (K3TlF6) (ICSD 19068)
2319 (JSmol) -444.9 -606.9 25.5 35.4 bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
2375 (JSmol) -4391.1 -.- 34.6 -.- Boleite (KPb26Ag9Cu24Cl62(OH)48)
2385 (JSmol) -577.5 -841.6 6.9 50.4 Dipotassium (pentaformato-O,O')-bismuth (CAVZUU)
2389 (JSmol) -899.6 -932.9 17.0 26.9 Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
2390 (JSmol) -363.2 -615.7 49.3 72.8 Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
2399 (JSmol) -586.2 -931.9 19.5 64.3 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)
2413 (JSmol) -661.3 -659.5 30.6 20.4 Potassium octapyridinium tris(hexachlorobismuthate(iii)) (BIPGAJ)