Time stamp: Sun Jul 12 17:28:18 2020 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 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 23.16 kcal/mol, for 40 solids
Average unsigned error in PM6-D3H4 HoF: 52.66 kcal/mol, for 40 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   662  (JSmol)     0.0        21.5       -7.7        0.0   74.9   Potassium (K) (ICSD 44670)
   663  (JSmol)                12.0      -20.6       36.7   26.6   Potassium acetylide (K2C2) (ICSD 89528)
   664  (JSmol)   -54.3       -42.6        1.9       38.1   78.8   Potassium borohydride (KBH4) (ICSD 99264)
   665  (JSmol)   -30.8       -12.0      -29.2       42.1   47.5   Potassium amide (KNH2) (ICSD 24519)
   666  (JSmol)   -24.9        -7.3      -76.3       21.7   17.1   Potassium cyanide (KCN) (ICSD 27350)
   667  (JSmol)               -87.3      -86.7       43.2   59.6   Potassium deuteriooxide (KOH) (ICSD 65163)
   668  (JSmol)  -162.4      -146.1     -163.3       17.6   12.9   Potassium formate (POTFRM)
   669  (JSmol)              -162.9     -148.9       35.0   89.7   Potassium hydroxide hydrate (KOH (H2O)) (ICSD 47114)
   670  (JSmol)              -162.6     -143.4       36.6   86.7   Potassium hydroxide hydrate (KOH H2O) (ICSD 1706151)
   671  (JSmol)  -234.6      -218.4     -254.0       11.6   10.4   Potassium metaborate KBO2) (ICSD 1000173)
   672  (JSmol)   -88.4       -78.2     -129.5       22.0   41.6   Potassium nitrite (KNO2) (ICSD 1906878)
   673  (JSmol)   -88.4       -76.8     -129.6       71.7   71.8   Potassium nitrite (KNO2) (ICSD 36202)
   674  (JSmol)               -78.2     -130.8       22.1   45.8   Potassium nitrite (KNO2) (ICSD 86117)
   675  (JSmol)  -230.2      -211.8     -240.1       25.2   58.8   Kalicinite (KHCO3)
   676  (JSmol)              -135.7     -185.9       20.8   37.7   catena-((mu-8-Rhodizonato)-di-potassium) (ZZZHDA01)
   677  (JSmol)  -118.2       -99.1     -144.4       27.0   41.4   Niter (KNO3)
   678  (JSmol)              -282.5     -288.5       20.1   23.2   Potassium hydrogen acetate
   679  (JSmol)              -400.2     -338.9       26.5   69.0   Potassium hydroxide tetrahydrate (KOH 4(H2O)) (ICSD 36598)
   680  (JSmol)  -135.6      -142.1     -188.0       17.6   29.2   KF
   681  (JSmol)  -221.0      -198.6     -227.8       35.8   21.7   Potassium hydrogen fluoride (KHF2) (ICSD 18094)
   682  (JSmol)              -451.6     -463.3       23.0   12.3   Potassium aluminum carbonate hydroxide (KAlCO3 (2(OH))
   683  (JSmol)              -521.1     -511.2       14.8   19.0   Hydrated potassium dawsonite (KAl(CO3)(OH)2 H2O)
   684  (JSmol)              -862.7     -834.1       10.5   19.0   Orthoclase (KAlSi3O8)
   685  (JSmol)             -2100.4    -2304.1       25.1   17.3   Nepheline ((KNa3O2)(Al2O3)2(SiO2)4)
   686  (JSmol)              -294.1     -309.6       27.9   12.1   Potassium cyclo-hexaphosphate (KPO3)
   687  (JSmol)              -347.2     -351.6       28.0   29.3   KPO3 2(H2O)
   688  (JSmol)  -374.8      -347.7     -344.9       21.7   19.5   Potassium dihydrogenphosphate (KH2PO4) (ICSD 87895)
   689  (JSmol)              -573.4     -648.9       28.8   29.1   Potassium hexafluorophosphate (KPF6) (ICSD 1616491)
   690  (JSmol)              -800.1     -781.4       22.5   23.8   Potassium adenosine-5'-diphosphate dihydrate (KADPHD02)
   691  (JSmol)              -906.3     -989.2       50.3   23.4   Disodium potassium cyclo-triphosphate (Na2KP3O9) (ICSD 2346)
   692  (JSmol)              -883.6     -981.4       51.0   30.6   Sodium potassium trimetaphosphate (Na2KP3O9)
   693  (JSmol)  -277.4      -265.0     -289.6       19.0   19.7   Mercallite (KHSO4)
   694  (JSmol)              -661.2     -652.9        9.2   11.3   Nonactin-potassium thiocyanate (NONKCS)
   695  (JSmol)             -1472.6    -1301.7       27.0   43.8   Potassium alum (KAl(SO4)2 12(H2O))
   696  (JSmol)             -1270.5    -1186.7       21.4   12.3   Alunite (KAl3(SO4)2(OH)6)
   697  (JSmol)  -104.4      -104.2     -116.8        3.9   16.7   Sylvite (KCl)
   698  (JSmol)   -95.1      -128.9     -157.7       31.6   43.0   Potassium chlorate (KClO3) (ICSD 26409)
   699  (JSmol)  -102.8      -112.8     -135.8       42.0   50.9   Potassium perchlorate (KClO4) (ICSD 1137)
   700  (JSmol)             -3530.5    -4103.5       18.2   37.5   Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
   701  (JSmol)              -683.8     -629.2       41.1   41.0   Carnallite (KMg(H2O)6Cl3)
   702  (JSmol)   -86.4       -82.0     -130.3       41.0   19.4   Potassium oxide (K2O) (ICSD 44674)
   703  (JSmol)  -275.1      -245.6     -320.2       22.1   17.4   Potassium carbonate (K2CO3) (ICSD 10191)
   704  (JSmol)  -275.1      -245.5     -319.8       13.0   12.5   Potassium carbonate (K2CO3) (ICSD 1816695)
   705  (JSmol)  -275.1      -245.2     -326.7       22.0   19.8   Potassium carbonate (hexagonal) (K2CO3) (ICSD 1816694)
   706  (JSmol)  -321.7      -285.6     -364.3       17.4    7.5   Potassium oxalate (QQQAZJ05)
   707  (JSmol)              -382.4     -405.6       23.1   39.3   catena-((mu-8-Croconato)-di-aqua-di-potassium) (XEYYUV)
   708  (JSmol)  -370.0      -334.7     -392.0       23.2   15.7   Potassium silicate (K2SiO3) (ICSD 1321814)
   709  (JSmol)  -706.5      -722.1     -851.1        1.1   22.5   Potassium hexafluorosilicate (K2SiF6) (ICSD 73722)
   710  (JSmol)              -999.1     -965.8       11.1   23.8   Wadelite (K2Si4O9)
   711  (JSmol)   -91.0      -117.7     -145.9        8.9   18.4   Potassium sulfide (K2S) (ICSD 1004186)
   712  (JSmol)  -343.6      -311.4     -380.2       20.6   19.9   Arcanite (K2SO4)
   713  (JSmol)              -891.6     -868.3       13.6   38.8   Leonite (K2Mg(SO4)2 4(H2O))
   714  (JSmol)  -795.0      -844.2    -1072.4       12.4   29.0   Potassium hexafluoroaluminate (K3AlF6) (ICSD 381848)
   715  (JSmol)  -466.1      -447.2     -526.3       11.2   21.8   Potassium phosphate (K3PO4) (ICSD 158801)
   716  (JSmol)             -1270.3    -1327.6       30.8   27.9   Potassium beryllium bis(malonate) hemihydrate (MALBEK)
   717  (JSmol)             -1388.6    -1407.7       29.4   29.7   Tetrapotassium tetrametaphosphate tetrahydrate (K4H8P4O16)
   769  (JSmol)             -1015.8     -988.8       13.1   12.4   Langbeinite (K2Ca2(SO4)3)
   770  (JSmol)             -1437.0    -1392.8        8.2   15.9   Polyhalite (K2Ca2Mg(SO4)4 2(H2O))
   776  (JSmol)             -3026.2    -2892.8        8.3   23.6   Apophyllite ((CaO)4 (SiO2)8 (H2O)8 KF)
   777  (JSmol)             -3026.1    -2890.3       16.8   32.2   Fluorapophyllite (KCa4Si8O20 8(H2O)
   840  (JSmol)              -558.5     -487.6       29.0   18.2   Potassium oxovanadium (iv) phosphate(v) (KVPO5) (ICSD 411492)
   841  (JSmol)              -385.2     3368.9        8.5    -.-   Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
   874  (JSmol)              -441.9     -551.3       17.6   32.2   Potassium (tetramethylenediamine-N,N,N',N'-tetra-acetato)-chromium(iii) monohydrate (YITNAQ01)
   875  (JSmol)              -813.1     -792.1       25.5   34.6   trans-Potassium bis(oxalato-O,O')-diaqua-chromium trihydrate (KOXACR)
   876  (JSmol)             -1389.1    -1230.5       34.5   58.7   Chromium potassium alum (KCr(SO4)2 12(H2O))
   877  (JSmol)              -311.5     -379.0       29.7    3.2   Tarapacaite (K2CrO4)
   879  (JSmol)             -1182.1    -1109.0       16.2   16.4   Calcium potassium trisoxalato chromate(III) pentahydrate (KCaCr(III)(C2O4)3 5(H2O))
   887  (JSmol)              -529.4     -571.7       45.2   39.3   Potassium dichromate (K2Cr2O7) (ICSD 10371)
   908  (JSmol)  -200.1      -218.7     -246.1       47.9   22.2   Potassium permanganate (KMnO4)
   938  (JSmol)   -59.7       -88.2     -255.0       19.1   38.1   Potassium hexacyanoferrate (K3Fe(CN)6) (ICSD 23047)
   944  (JSmol)              -182.4     -166.3       10.0   46.6   Prussian blue (KFe(II)Fe(III)(CN)6)
   979  (JSmol)              -212.5     -522.4       48.5   96.9   Potassium tetracarbonyl-cobalt (FUBZAD)
  1008  (JSmol)              -160.8     -193.1       22.0   27.9   Potassium trichloroniccolate(ii) (KNiCl3) (ICSD 10508)
  1114  (JSmol)              -613.9     -844.7       28.8   38.2   Potassium hexafluorogermanate (K2GeF6) (ICSD 30310)
  1132  (JSmol)              -478.5     -616.3       17.3   49.7   Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
  1140  (JSmol)              -305.5     -385.0       24.0   30.3   Potassium dihydrogen arsenate (KHAs2O6)
  1159  (JSmol)               -93.7     -142.6       14.9   35.0   Potassium 1,2-diseleno-oxalate (SEOXAK)
  1183  (JSmol)   -94.1       -89.5     -102.2        6.4    4.9   KBr
  1184  (JSmol)   -86.1       -51.5     -117.9       28.7   33.4   Potassium bromate (KBrO3) (ICSD 47173)
  1185  (JSmol)   -68.8      -106.7      -41.3       46.0   52.6   Potassium perbromate KBrO4) (ICSD 15222)
  1331  (JSmol)              -821.0    -1197.9        8.0   57.3   Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
  1332  (JSmol)             -1173.3    -1384.3       11.1   44.1   Pentapotassium octakis(formato)-yttrium (CAVYUT)
  1373  (JSmol)              -218.6     -184.1       16.2   28.6   (18-Crown-6-potassium) (h5-cyclopentadienyl)-(h7-heptatrienyl)-niobium (KOSMEK)
  1378  (JSmol)              -507.2     -479.8       29.2   16.7   Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
  1379  (JSmol)              -419.8     -447.5        1.0   23.2   Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667)
  1407  (JSmol)  -358.2      -314.3     -372.6       32.3   13.7   Potassium molybdate (K2MoO4) (ICSD 16154)
  1408  (JSmol)              -392.2     -441.8       10.4   30.1   K3MoCl6
  1409  (JSmol)              -393.7     -470.5       15.6   42.8   Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)
  1416  (JSmol)              -520.9        -.-       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)
  1429  (JSmol)             -1113.3    -1191.6       20.7   40.8   Tetra-potassium bis((mu-2-oxo)-bis(oxalato-O,O')-technetium(iv)) trihydrate (SOSSAU)
  1437  (JSmol)              -162.8     -153.6       16.8   29.8   catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(iii)) (SIBPOJ)
  1469  (JSmol)              -717.2     -708.1       28.1   62.5   Potassium bis(oxalato-O,O')-palladium(ii) tetrahydrate (POXPDH)
  1470  (JSmol)              -297.4     -330.0       11.3    4.3   Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)
  1494  (JSmol)              -280.3     -988.5       81.1    -.-   Potassium silver carbonate (KAgCO3) (ICSD 1903697)
  1549  (JSmol)              -363.3     -453.1       24.1   77.1   Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)
  1550  (JSmol)              -464.3     -422.3       13.7   22.6   Potassium tris(acetylacetonato)-cadmium(ii) monohydrate (KACCDM)
  1551  (JSmol)              -445.0     -455.4       18.6   43.5   catena-(Imidazolium potassium bis(mu-2-oxalato)-cadmium) (MAZYER)
  1552  (JSmol)              -244.5     -285.9       22.6   18.9   catena-(Potassium (mu-4-2-ethylimidazole-4,5-dicarboxylato)-cadmium(ii)) (KOLXAL)
  1553  (JSmol)              -295.2     -363.4       16.7   47.9   catena-(tris(mu-2-Thiocyanato)-cadmium (18-crown-6)-potassium clathrate) (RAPVAF)
  1556  (JSmol)              -492.0     -452.4       22.0   20.1   (18-Crown-6)-potassium bis(Chloro-(2,3,4,5-tetramethylphospholyl-P)-indium) (JEZDUN)
  1557  (JSmol)              -210.2     -166.6       11.9   21.1   (18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridine solvate (YUXXIY)
  1562  (JSmol)             -1106.0    -1118.1       13.8   48.7   Tri-potassium bis(nitrilotriacetato)-indium(iii) pentahydrate (ZUFXAZ)
  1582  (JSmol)              -576.5     -637.0       55.0   27.9   Potassium bis(oxalato)-tin(ii) monohydrate (KSNOXL)
  1583  (JSmol)              -619.7     -787.8       28.3   43.1   Potassium hexafluorostannate (K2SnF6) (ICSD 376982)
  1615  (JSmol)              -474.4     -599.8       13.2   64.9   Potassium hexafluoroantimonate (KSbF6) (ICSD 632)
  1634  (JSmol)              -829.6     -861.8       31.3   45.3   Di-potassium bis(tartrato)-di-antimony trihydrate (DKSBTR)
  1641  (JSmol)             -1118.8     -886.9       27.0   34.0   tris(18-Crown-6 Diammine potassium) undeca-antimonide ammonia solvate (DELHAE)
  1667  (JSmol)             -1246.0    -2369.8       23.3   78.7   Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
  1682  (JSmol)   -78.4       -67.0      -84.8       30.0    5.4   KI
  1687  (JSmol)  -119.0       -80.9     -202.2       41.2   45.8   Potassium iodate (cubic) (KIO3) (ICSD 28545)
  1688  (JSmol)  -119.9       -81.3     -216.7       28.3   49.0   Potassium iodate (hexagonal) (KIO3) (ICSD 97995)
  1689  (JSmol)  -119.8       -81.9     -233.2        2.2   56.6   Potassium iodate (triclinic) (KIO3) (ICSD 20198)
  1690  (JSmol)  -111.7       -95.5     -205.8       16.2   57.0   Potassium periodate (KIO4) (ICSD 83376)
  1765  (JSmol)              -456.8     -431.0       28.3   35.9   18-Crown-6 potassium tricarbonyl-tri-iodo-ruthenium (FEHGEE)
  1797  (JSmol)              -170.3      -86.7       58.7   62.0   Potassium fluorotrioxoxenate (KXeO3F) (ICSD 15219)
  1820  (JSmol)             -2016.9    -2079.4       41.1   49.6   Lithium sodium potassium cesium silicate (Li12Na2KCsSi4O16)
  1839  (JSmol)              -180.9     -257.4       26.1   49.7   Dicesium potassium hexacyano-iron(iii) (JIHPAR)
  1914  (JSmol)              -762.7    -1618.3       14.7   62.5   Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
  1925  (JSmol)              -137.1     -617.1       19.9   16.1   Pr Complex Sparkle (ICSD 411291)
  1934  (JSmol)                 9.3     -517.9       21.3   17.6   Nd Complex Sparkle (ICSD 411290)
  1941  (JSmol)               -36.6     -475.2       17.3   22.0   Sm Complex Sparkle (ICSD 409528)
  1991  (JSmol)              -570.0     -957.3       37.9   27.3   Er Complex Sparkle (ICSD 413883)
  2085  (JSmol)              -406.3     -438.7       54.8   49.6   Dipotassium tungstate (K2WO4)
  2137  (JSmol)              -705.6     -711.1       13.9   49.1   Di-potassium dioxo-bis(oxalato-O,O')-osmium(vi) dihydrate (BOGPOD)
  2181  (JSmol)              -402.9        -.-       26.8    -.-   Potassium hexafluoroiridate(iv) (K2IrF6) (ICSD 95779)
  2205  (JSmol)              -274.9     -250.7        3.3   16.0   Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)
  2206  (JSmol)              -481.1     -556.4       47.2   18.3   Potassium hexafluoroplatinate(iv) (K2PtF6) (ICSD 16892)
  2209  (JSmol)              -185.6     -155.4       22.9   23.3   Zeise's salt - Potassium trichloroethylene platinate monohydrate (KCLEPT12)
  2211  (JSmol)             -2910.6    -2803.0       17.9   22.6   bis(Cucurbit(5)uril) bis(aqua-potassium) hexachloro-platinate monohydrate clathrate hydrate (OFOMEC)
  2222  (JSmol)              -342.6     -338.6       34.4   48.7   18-Crown-6 potassium dichloroaurate(i) (MUVTAY)
  2223  (JSmol)               109.4       65.4       35.3   26.3   2,2'-Bipyridyl potassium dicyano-gold(i) (PCAUPY)
  2229  (JSmol)              -217.0     -221.1       19.1   29.1   Dicycle 18-crown-6 potassium dicyano-gold (COXCUN)
  2244  (JSmol)              -329.4     -387.5       21.2   21.0   bis(15-Crown-5)-potassium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')-gold(i) (CEBHAT)
  2273  (JSmol)    -7.7        27.2     -108.3       10.4    9.8   Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
  2280  (JSmol)              -641.9     -726.4       19.8   20.5   (18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
  2296  (JSmol)              -526.4     -885.9       15.3   56.6   Potassium hexafluorothallate(iii) (K3TlF6) (ICSD 19068)
  2311  (JSmol)              -445.3     -606.8       25.5   35.2   bis(2,2,2-Crypt-potassium) dithallium-ditellurium ethylenediamine solvate (BAKYIV)
  2367  (JSmol)             -4394.4        -.-       31.2    -.-   Boleite (KPb26Ag9Cu24Cl62(OH)48)
  2377  (JSmol)              -576.4     -841.5        6.8   50.5   Dipotassium (pentaformato-O,O')-bismuth (CAVZUU)
  2381  (JSmol)              -899.2     -932.9       17.0   26.9   Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
  2382  (JSmol)              -362.7     -616.2       49.3   72.8   Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
  2391  (JSmol)              -586.0     -931.0       19.5   64.0   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)
  2405  (JSmol)              -642.2     -659.3       31.7   20.4   Potassium octapyridinium tris(hexachlorobismuthate(iii)) (BIPGAJ)