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      -845.4    -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)