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 46 Rubidium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 8.50 kcal/mol, for 13 solids
Average unsigned error in PM6-D3H4 HoF: 24.78 kcal/mol, for 13 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1259  (JSmol)              -422.0     -393.1       22.4   33.7   (Cyclopentadienyl)-(18-crown-6)-rubidium dimethoxyethane solvate (QEXTIW)
  1260  (JSmol)              -318.2     -293.3       23.7   23.6   (Diphenylmethanide)-(18-crown-6)-rubidium (UNIJIK)
  1261  (JSmol)  -133.3      -134.9     -153.9       59.8   11.7   RbF
  1262  (JSmol)     0.0       -11.7      -29.5       32.2   56.7   Rubidium (Rb) (ICSD 650018)
  1263  (JSmol)                 8.5       11.6       59.2   50.1   Rubidium acetylide (Rb2C2) (ICSD 51529)
  1264  (JSmol)   -27.0       -40.7      -65.8       34.8   48.0   Rubidium amide (RbNH2) (ICSD 50484)
  1265  (JSmol)  -100.1       -99.4      -78.2       59.6   57.5   Rubidium deuteriooxide (RbOD) (ICSD 60974)
  1266  (JSmol)               -97.6      -78.2       50.5   53.7   Rubidium deuteriooxide (RbOD) (ICSD 60976)
  1267  (JSmol)              -249.9     -179.8       27.8   32.0   Rubidium dihydrogenphosphate (RbH2PO4) (250131)
  1268  (JSmol)              -175.7     -139.4       35.0   49.2   Rubidium formate (RbHCO2) (ICSD 172203)
  1269  (JSmol)              -189.5     -153.5       30.7   49.9   Rubidium hydroxide hydrate (RbOH (H2O)) (ICSD 47115)
  1270  (JSmol)  -232.1      -235.8     -210.7       43.9   51.8   Rubidium metaborate (RbBO2) (ICSD 1005205)
  1271  (JSmol)  -118.3      -113.0     -105.0       41.0   63.1   Rubidium nitrate (hexagonal) (RbNO3) (ICSD 1614238)
  1272  (JSmol)              -157.5     -137.0       63.1   59.0   Rubidium oxalate (Rb2C2O4) (ICSD 1003511)
  1273  (JSmol)  -277.0      -275.9     -250.7       20.9   51.6   Rubidium hydrogen sulfate (RbHSO4) (ICSD 36326)
  1274  (JSmol)  -104.1      -103.8     -119.7       21.0    4.0   RbCl
  1275  (JSmol)              -130.2      -98.8       12.0   43.6   Rubidium chlorate (RbClO3) (ICSD 36260)
  1276  (JSmol)  -104.5      -114.6      -87.8       25.1   58.8   Rubidium perchlorate (RbClO4) (ICSD 63363)
  1277  (JSmol)             -1414.2    -1273.3       21.8   29.8   Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
  1278  (JSmol)              -458.6     -416.7       14.4   22.2   bis((18-Crown-6)-rubidium) bis(mu-2-chloro)-tetrachloro-di-copper (JUMJEG)
  1279  (JSmol)              -522.5     -488.4       19.7   21.9   (18-Crown-6)-diaqua-bromo-rubidium(i) (XAJXUD)
  1280  (JSmol)   -94.3      -106.0     -109.7       26.8    4.9   RbBr
  1281  (JSmol)              -205.5     -214.1       10.4   27.4   Rubidium tribromovanadate(ii) (RbVBr3) (ICSD 201836)
  1282  (JSmol)              -395.2     -344.0       29.0   53.6   Dirubidium oxalate hydrate (Rb2C2O4 H2O) (ICSD 240494)
  1283  (JSmol)  -271.5      -264.3     -232.1       59.6   51.4   Rubidium carbonate (Rb2CO3) (ICSD 414122)
  1284  (JSmol)   -81.0       -42.0      -29.1       69.0   72.5   Rubidium oxide (Rb2O) (ICSD 77676)
  1285  (JSmol)              -313.0     -287.2       48.8   56.3   Rubidium sulfate (Rb2SO4) (ICSD 203159)
  1286  (JSmol)              -105.6      -75.2       52.4   42.1   Rubidium sulfide (Rb2S) (ICSD 1009010)
  1287  (JSmol)              -338.2     -287.7       41.8   61.4   Rubidium chromate (Rb2CrO4) (ICSD 280457)
  1288  (JSmol)              -383.5     -393.7       59.4   57.1   Rubidium fluoride carbonate (Rb3FCO3) (ICSD 66029)
  1289  (JSmol)              -476.9     -391.7       50.4   54.1   Rubidium phosphate (Rb3PO4) (ICSD 161677)
  1336  (JSmol)              -841.1    -1104.1       50.7   57.6   Rubidium yttrium(iii) hexafluoride (Rb3YF6) (ICSD 19077)
  1414  (JSmol)             88147.4     3040.4       99.8    -.-   Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)
  1575  (JSmol)              -829.9     -760.4       23.9   20.1   catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI)
  1628  (JSmol)              -456.2     -627.4       45.1   60.5   Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)
  1697  (JSmol)   -79.8       -84.1      -68.5       28.2   31.0   RbI
  1698  (JSmol)              -100.7      -88.0       35.4   47.8   Rubidium iodate (RbIO3) (ICSD 2825)
  1699  (JSmol)               -97.0     -127.5       37.4   55.0   Rubidium iodate hexagonal (RbIO3) (ICSD 1401730)
  1700  (JSmol)              -396.3     -284.8       27.0   32.2   bis(mu-2-Periodato)-bis(18-crown-6)-di-rubidium (JODBUA)
  1760  (JSmol)               -47.1     -173.8       47.4   14.9   Rubidium triiodovanadate(ii) (RbVI3) (ICSD 26455)
  2051  (JSmol)              -769.7     -995.1       22.4   79.6   catena-(Di-rubidium(i) bis(mu-2-fluoro)-(mu-2-oxalato)-bis(aqua-trifluro-hafnium(iv)) dihydrate) (YEWJAL)
  2220  (JSmol)              -394.1     -380.4       20.2   29.3   (18-Crown-6)-rubidium tetrachloro-gold(iii) (DONYOU)
  2221  (JSmol)              -148.8     -212.7       32.9   28.2   (18-Crown-6)-rubidium tetracyano-gold(iii) (DONYUA)
  2297  (JSmol)              -527.9     -771.8       54.9   49.5   Rubidium hexafluorothallate(iii) (Rb3TlF6) (ICSD 19075)
  2309  (JSmol)              -599.5     -578.0       13.6   45.8   bis(15-Crown-5)-rubidium tetrabromo-thallium (HEWNAY)
  2383  (JSmol)              -506.0     -656.7       79.4   73.4   Rubidium hexafluorobismuthate (RbBiF6) (ICSD 15121)