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 182 Phosphorus-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 21.35 kcal/mol, for 27 solids
Average unsigned error in PM6-D3H4 HoF: 73.05 kcal/mol, for 27 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   445  (JSmol)    -9.4       -62.5      -20.2       62.7   26.9   Phosphorus, black (P) (ICSD 36438)
   446  (JSmol)     0.0        -3.2        1.5       33.0   24.5   Phosphorus, white (P) (ICSD 406793)
   447  (JSmol)               -23.4      -21.6       52.9   30.0   Tetramethyldiphosphane (KAKGEI)
   448  (JSmol)                 1.0        0.0       20.3   21.4   1,8-bis(tris(Dimethylamino)phosphoranylideneamino)naphthalene
   449  (JSmol)               -70.2      -82.9       11.8   18.8   Tetramethyl-tetra-aza-diphosphabicyclooctane-3,7-dione (BAMWUH)
   450  (JSmol)              -297.4     -267.8       24.7   34.0   catena-Lithium phosphate (LiPO3) (ICSD 1121553)
   451  (JSmol)  -500.9      -471.0     -419.3       28.5   38.6   Lithiophosphate (Li3PO4)
   452  (JSmol)  -307.0      -289.0     -287.5       16.0   33.9   Phosphoric acid (H3PO4)
   453  (JSmol)  -273.7      -336.6     -341.2       27.5   17.2   Ammonium dihydrogenphosphate (NH4 H2PO4)
   454  (JSmol)  -374.5      -355.3     -387.1       28.9   35.0   Ammonium hydrogen phosphate ((NH4)2HPO4) (ICSD 2799)
   455  (JSmol)              -370.3     -363.5       28.3   36.1   N(Me)4H2PO4 H2O (FIJHEL)
   456  (JSmol)              -416.7     -428.0       25.0   23.5   DL-2-Amino-4-phosphonobutyric acid monohydrate (CAXDIO01)
   457  (JSmol)              -766.5     -628.2       41.2   17.3   H5Be2PO7 (ICSD 1710400)
   458  (JSmol)              -510.4     -485.8        9.2   15.4   Phosphatidylcholine (LYPCHL)
   459  (JSmol)              -532.5     -521.9       21.2   19.7   Adenosine-3'-phosphate dihydrate (ADPOSD)
   460  (JSmol)              -382.8     -386.3       32.6    7.2   Phosphorus pentafluoride (PF5)
   461  (JSmol)              -562.1     -534.9       25.6   28.0   Lithium hexafluorophosphate (LiPF6) (ICSD 74830)
   462  (JSmol)              -363.9     -348.4       40.1   11.6   tetrakis(Trifluoromethyl)diphosphane (HIRCEQ)
   463  (JSmol)              -714.2     -707.4       14.4   20.1   (2)-(N,N'-Diethyl-4,4'-bipyridiniumdibenzena-decaoxacyclo-octacosaphane)-rotaxane bis(hexafluorophosphate) acetone solvate (GITXOX)
   464  (JSmol)              -742.2     -745.1       14.1   17.5   (2)-(bis(1,5-naphtho)-38-crown-10)-(N,N'-bis-(3-carboxypropyl)-4,4'-bipyridinium)-pseudorotaxane bis(hexafluorophosphate) (LEZZAS)
   465  (JSmol)              -309.9     -336.0       36.4   34.7   Sodium phosphate (NaPO3) (ICSD 34693)
   466  (JSmol)              -455.1     -489.0       57.2   34.9   Lithium disodium phosphate (LiNa2PO4) (ICSD 69967)
   467  (JSmol)              -353.9     -379.1       24.9   56.5   Sodium tetrametaphosphate (NaH2PO4)
   468  (JSmol)              -668.4     -639.7       27.8   49.2   Stercorite (Na(NH4)HPO4 4(H2O))
   469  (JSmol)              -551.3     -601.4       52.6   12.6   Sodium hexafluorophosphate (NaPF6) (ICSD 1408764)
   470  (JSmol)  -417.8      -418.1     -447.1       37.0   43.9   Sodium Hydrogen Phosphate (Na2HPO4)
   471  (JSmol)  -417.8      -417.2     -444.9       35.3   39.4   Sodium hydrogen phosphate (Na2HPO4) (ICSD 81304)
   472  (JSmol)              -538.5     -530.9       41.9   53.2   Dorfmanite (Na2HPO4 2(H2O))
   473  (JSmol)              -835.5        -.-        9.1    -.-   Disodium hydrogen orthophosphate heptahydrate (H15Na2O11P)
   474  (JSmol)              -480.8     -509.0       16.5   44.5   Sodium phosphate (Na3PO4) (ICSD 33718)
   475  (JSmol)              -590.0     -561.9       22.2   12.1   Newberyite (MgHPO4 3(H2O))
   476  (JSmol)              -587.6     -495.1       25.4   11.9   Wagnerite (Mg2PO4F)
   477  (JSmol)   -39.8       -74.8      -29.0       15.5    4.4   Aluminum phosphide (AlP)
   478  (JSmol)  -414.4      -391.6     -513.4       14.1   71.5   Berlinite (AlPO4)
   479  (JSmol)  -414.4      -379.8     -402.4        8.3   26.9   Sodalite (AlPO4)
   480  (JSmol)              -526.1     -572.8       22.7   31.2   Variscite (AlPO4(H2O)2)
   481  (JSmol)              -592.3     -550.5       18.0   38.3   Magnesium aluminum phosphate oxide (beta'') (MgAlPO4 O) (ICSD 1102532)
   482  (JSmol)  -359.7      -388.2     -412.5       47.3   53.5   Phosphorus(v) pentoxide (P2O5) (ICSD 82688)
   483  (JSmol)              -631.6     -512.1       59.1   21.1   Beryllium catena-phosphate (BeP2O6) (ICSD 100404)
   484  (JSmol)              -649.9     -638.0       13.3   30.3   Phosphoric acid hemihydrate ((H3PO4)2 H2O) (ICSD 2096)
   485  (JSmol)              -928.1     -929.7       10.2   12.1   tris(Hydroxymethyl)-methylammonium adenosine-5'-diphosphate dihydrate (HMADPH)
   486  (JSmol)             -1037.3    -1020.1       14.4   17.5   Nicotinamide adenine dinucleotide tetrahydrate (CEVYEH11)
   487  (JSmol)              -799.7     -900.1       38.3   68.7   Sodium phosphate (Na4P2O7) (ICSD 10370)
   488  (JSmol)              -804.5     -751.3       27.4   39.9   Magnesium hypophosphite hydrate (Mg(H2PO2)2 6(H2O))
   489  (JSmol)             -1034.7     -943.5       20.1   25.0   tetrakis(Urea) bis(dihydrogen phosphate) magnesium (BORTAD)
   490  (JSmol)              -827.8     -878.9       17.5   30.1   catena-(Tri-sodium (mu-2-fluoro)-(methylenediphosphonate)-magnesium monohydrate) (DEKSIV)
   491  (JSmol)  -895.1      -865.1     -701.6       27.2   14.5   Farringtonite (Mg3(PO4)2)
   492  (JSmol)             -1399.8    -1296.4       23.5   11.0   Bobierrite Mg3(PO4)2(H2O)8
   493  (JSmol)             -2394.7    -2311.0       28.2   31.2   Magnesium phosphate hydrate (Mg3(PO4)2 22(H2O))
   494  (JSmol)             -1776.6    -1492.6       18.8   13.2   Raadeite (Mg7(PO4)2(OH)8)
   495  (JSmol)             -1217.6    -1352.9       28.8   12.9   Brazilianite (NaAl3(PO4)2(OH)4)
   496  (JSmol)               -25.9      -39.8       21.2   19.2   4-Methyl-triphosphatricycloheptane (FATYUU)
   497  (JSmol)              -472.2     -527.0       29.4   21.6   (1-(tris(dimethylamino)phosphoranylideneammonium)-8-(tris(dimethylamino)phosphoranylideneamino)naphthalene) hexafluorophosphate (SAXLAF)
   498  (JSmol)              -815.2    -1141.2       37.8   63.7   Sodium trimetaphosphate (Na2HP3O9)
   499  (JSmol)             -1124.2    -1197.3       19.8   29.4   Disodium adenosine-triphosphate trihydrate (ADENTP)
   500  (JSmol)               -52.8      -68.1       31.0   25.9   Tetraphosphabicyclooctane (XEYZEG)
   501  (JSmol)              -457.7     -410.7       11.8   23.7   Phosphorus(iii) trioxide (P4O6) (ICSD 24407)
   502  (JSmol)  -719.4      -688.4     -783.3       18.7   61.9   Phosphorus(v) pentoxide (P4O10) (ICSD 40865)
   503  (JSmol)             -1507.7    -1383.9       29.3   29.1   Tetralithium Tetrametaphosphate Pentahydrate (Li4P4O12 5(H2O))
   504  (JSmol)             -1961.2    -1638.0       51.1   20.4   catena-(Hexane-1,6-diammonium bis(mu-4-phosphato)-bis(mu-3-hydrogen phosphato)-bis(hydroxy)-tetra-beryllium monohydrate) (ACOKUZ)
   505  (JSmol)             -1359.4        -.-       40.6    -.-   NaPO3 H2O
   506  (JSmol)             -1374.7    -1561.6       38.4   80.2   Sodium cyclooctaphosphate hexahydrate (Na8P8O24 6(H2O))
   507  (JSmol)              -141.1      -36.9       25.7   33.6   bis(2,6-bis((Dimethylphosphino)methyl)phenyl)-magnesium benzene solvate (YESVIB)
   508  (JSmol)             -1772.7    -1690.0       33.0   32.1   Mg5Na2P4O16
   509  (JSmol)             -1750.1    -1592.9       33.9   25.5   Hexa(lithium phosphate) (Li6(P6O18)) (ICSD 1414858)
   510  (JSmol)             -1735.5    -1597.5       28.8   33.0   Lithium cyclohexaphosphate (Li6(P6O18))
   556  (JSmol)               -37.8      -60.6        8.3   12.0   Tetramethyl diphosphine disulfide (TMDPDS)
   557  (JSmol)              -460.6     -466.6       16.2   26.1   4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
   573  (JSmol)   -37.0       -41.3     -116.8       27.5   18.6   Phosphorus sulfide (P4S3) (ICSD 417154)
   574  (JSmol)               -63.4     -117.1       40.3   16.9   Trithia-tetraphosphatricycloheptane (ZEGSUZ01)
   621  (JSmol)              -173.6     -158.9       30.8   30.3   Tetramethylphosphonium chloride monohydrate (MIYHEH)
   649  (JSmol)               -95.0      -79.1       29.8   26.2   Phosphorus trichloride (PCl3)
   654  (JSmol)  -106.0      -110.2      -96.1       32.5   20.5   Phosphorus pentachloride (PCl5)
   655  (JSmol)              -242.1     -196.2       36.6   15.9   2,4,4,6,6-Pentachloro-2-(piperidyl)cyclotriphosphazene (POTKEO)
   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)
   715  (JSmol)  -466.1      -447.2     -526.3       11.2   21.8   Potassium phosphate (K3PO4) (ICSD 158801)
   717  (JSmol)             -1388.6    -1407.7       29.4   29.7   Tetrapotassium tetrametaphosphate tetrahydrate (K4H8P4O16)
   745  (JSmol)              -652.5     -550.1       21.8   12.2   Herderite (CaBe(PO4)F(OH))
   746  (JSmol)              -652.5     -550.2       22.3   13.9   Hydroxylherderite (CaBe(PO4)(OH))
   747  (JSmol)              -721.7     -678.7       27.5   24.8   Calcium bis(dihydrogenphospate) (CaH4P2O8)
   751  (JSmol)             -1407.6    -1320.5       21.9   20.4   Woodhouseite CaAl3(PO4)(SO4)(OH)6
   766  (JSmol)              -785.8     -732.8       19.7   17.9   Calcium phosphate (Ca2P2O7) (ICSD 22225)
   774  (JSmol)  -987.6      -974.1     -892.7       26.9   27.8   Tricalcium bisphosphate (Ca3(PO4)2) (ICSD 200202)
   775  (JSmol)             -2006.4    -1820.2       22.6    7.9   Calcium phosphate (Ca4P6O19)
   778  (JSmol)             -1587.1    -1455.3       15.6   15.6   Hydroxylapatite (Ca5(PO4)3(OH))
   779  (JSmol)             -1609.3        -.-       16.0    -.-   Fluorapatite (Ca5(PO4)3F)
   780  (JSmol)             -1602.4    -1441.3       15.8   18.1   Chlorapatite (Ca5(PO4)3Cl)
   786  (JSmol)              -563.2     -432.5       26.8   41.9   catena-((mu-3-Methylphosphonato)-(mu-2-fluoro)-aqua-scandium) (UDEHOB)
   839  (JSmol)              -361.1     -254.3       23.3   14.5   bis(mu-2-Chloro)-bis(dichloro-bis(trimethylphosphine)-vanadium(iv)) (LEMCIP)
   840  (JSmol)              -558.5     -487.6       29.0   18.2   Potassium oxovanadium (iv) phosphate(v) (KVPO5) (ICSD 411492)
   901  (JSmol)               -77.3     -117.7       11.6    9.4   Methyltriphenylphosphonium permanganate (MEPHMN01)
   902  (JSmol)              -982.0     -788.8       42.1   45.9   Manganese(ii) tetraphosphate (MnP4O11) (ICSD 4282)
   913  (JSmol)  -744.9      -748.8     -386.3       43.1   21.6   Manganese phosphate (Mn3(PO4)2) (ICSD 1322074)
   928  (JSmol)              -351.0     -520.3       59.9   64.9   Fe(iii)PO4
   965  (JSmol)              -206.0      -27.7       10.4   94.8   bis((Cyclopentadienyl)-(dimethylphosphido)-cobalt) (DAFZAL)
   966  (JSmol)              -489.0     -421.8       10.8   44.1   Decamethyl-cobaltocenium hexafluorophosphate (DIMJIS01)
   970  (JSmol)              -271.5     -118.0       55.6   87.3   Dichloro-nitrosyl-bis(trimethylphosphine)-cobalt (FALTER)
   971  (JSmol)              -419.3     -157.0       14.1   79.8   Chloro-tris(trimethylphosphine)-cobalt(i) (BUTDEZ)
   997  (JSmol)              -690.7     -744.3       12.8   22.9   Nitrosyl-tris(trimethylphosphine)-nickel(0) hexafluorophosphate (FINJAN)
  1033  (JSmol)             -2541.6        -.-       43.7    -.-   Turquoise (CuAl6(PO4)4(OH)8 5(H2O))
  1084  (JSmol)              -450.2     -421.2       22.4    9.9   Tarbuttite (Zn2(PO4)(OH))
  1085  (JSmol)             -1541.6    -1522.6       21.7   20.2   Zinc cyclooctaphosphate hydrate (Zn2P4O12 9(H2O))
  1092  (JSmol)              -719.5    -1064.1       14.1   43.0   catena-(1,3-Propanediammonium (mu-2-fluoro)-bis(mu-2-hydrogen phosphato)-gallium) (EDEPOS)
  1097  (JSmol)              -854.4    -1824.2       18.4   76.2   catena-((mu-6-Ethylenediphosphonato)-trans-bis(mu-2-fluoro)-diaqua-di-gallium monohydrate) (XUWVEQ)
  1179  (JSmol)   -30.5       -51.1      -29.9       16.4   25.3   Phosphonium bromide (PH4Br) (ICSD 031149)
  1180  (JSmol)   -30.5       -51.1      -29.9       15.7   23.9   Phosphonium bromide (PH4Br) (ICSD 1622038)
  1229  (JSmol)  -109.6      -130.7     -121.7       33.1   31.7   Phosphoric tribromide (POBr3) (ICSD 1100034)
  1248  (JSmol)   -64.5       -81.4     -124.7       30.1   24.3   Phosphorus(v) pentabromide (PBr5) (ICSD 22140)
  1267  (JSmol)              -249.9     -179.8       27.8   32.0   Rubidium dihydrogenphosphate (RbH2PO4) (250131)
  1289  (JSmol)              -476.9     -391.7       50.4   54.1   Rubidium phosphate (Rb3PO4) (ICSD 161677)
  1304  (JSmol)             -1420.9    -1781.8       30.0   53.6   catena-((Ethylenediammonium) tetra-aqua-octaoxo-tetraoxa-tetraphosphacyclo-octane-strontium monohydrate) (VABFEJ)
  1316  (JSmol)              -796.5    -1252.8       44.4   66.1   Strontium phosphate (Sr2P2O7) (ICSD 31004)
  1317  (JSmol)              -988.2    -1448.5       30.3   62.0   Strontium phosphate (Sr3(PO4)2) (ICSD 410784)
  1318  (JSmol)             -1593.1    -2278.1       32.6   64.0   Strontium chlorapatite (Sr5(PO4)3Cl) (ICSD 1404651)
  1323  (JSmol)              -408.4     -456.1       29.5   53.9   Xenotime (YPO4)
  1335  (JSmol)              -870.9     -896.0       24.7   24.9   hexakis(Trimethylphosphine oxide)-yttrium(iii) tribromide (MINPUU)
  1368  (JSmol)              -836.3     -841.5       24.4   21.3   bis(h5-Cyclopentadienyl)-(2,2'-bipyridyl-N,N')-niobium bis(hexafluorophosphate) (VOSXUW)
  1369  (JSmol)              -885.8     -904.5       21.8   23.8   catena-(bis(Ethane-1,2-diammonium) bis(mu-2-phosphato)-fluoro-oxo-niobium) (HEYBOD)
  1370  (JSmol)              -565.8     -410.4       15.3   24.2   tetrakis(1,3,4,6,7,8-hexahydro-2H-pyrimido(1,2-a)pyrimidin-1-yl)-niobium(v) hexafluorophosphate (POFHUO)
  1381  (JSmol)              -608.2     -532.2       42.5   45.4   Chloro-dinitroso-(1-thia-4,7-diazacyclononane-N,N',S)-molybdenum hexafluorophosphate (SAVNOS)
  1404  (JSmol)              -400.0     -480.1       18.5   24.7   bis(p-Cyclopentadienyl)hydroxy-methylamino molybdenum(iv) hexafluorophosphate (CHAMOF)
  1424  (JSmol)              -449.1     -494.3       31.7   35.2   trans-Dichloro-tetrakis(trimethylphosphine)-technetium(iii) hexafluorophosphate (QESMOQ)
  1425  (JSmol)              -736.0     -785.1       15.6   11.2   tris(2,2-Bipyridyl)-technetium(ii) bis(hexafluorophosphate) (SUDZOG)
  1430  (JSmol)              -910.2    -1026.8       41.2   30.1   (Dibenzo-18-crown-S6)-ruthenium bis(hexafluorophosphate) nitromethane solvate (SIJVAI)
  1438  (JSmol)              -668.3       25.2       29.0   79.9   cis-Difluoro-bis(1,2-bis(dimethylphosphino)ethane)-ruthenium hydrofluoride (QIWPUH)
  1443  (JSmol)              -768.3     -815.3       22.0   17.7   tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) (BPYRUF10)
  1482  (JSmol)              -421.2     -852.4       74.5   87.1   (Hexafluoroacetylacetonato)-bis(trimethylphosphine)-silver (LEFWIC)
  1526  (JSmol)              -692.1    -1752.4       63.8   88.9   (Hexafluoroacetylacetonato)-trimethylphosphine-silver (LEFWEY)
  1556  (JSmol)              -492.0     -452.4       22.0   20.1   (18-Crown-6)-potassium bis(Chloro-(2,3,4,5-tetramethylphospholyl-P)-indium) (JEZDUN)
  1575  (JSmol)              -829.9     -760.4       23.9   20.1   catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI)
  1592  (JSmol)              -437.9     -526.7       16.0   13.9   catena-(Diammonium (mu-2-methylenediphosphonato)-tin(ii)) (EQUWUI)
  1620  (JSmol)              -405.5     -515.5       43.8   31.2   catena-(Butane-1,4-diammonium (mu-2-1-hydroxyethyldiphosphonato)-antimony(iii)) (AHEKED)
  1664  (JSmol)              -536.8     -509.0       22.9   11.9   catena(Tetraethoxyphosphonium nonachloro-di-tellurium(iv)) (JOJNIF)
  1671  (JSmol)             -1543.8    -1989.5       33.6   30.3   Tellurium phosphate (Te8O10(PO4)4) (ICSD 100151)
  1672  (JSmol)                 3.3      -37.7       24.9   16.9   1,2-bis(Iodo)-1,2-diphospha-acenaphthene (GUTJOU)
  1673  (JSmol)               -55.7      -73.2       26.1   22.2   2-Iodo-1,3-di-t-butyl-1,3,2-diazaphospholene (CORGAS)
  1674  (JSmol)               -90.5     -129.8       20.6   22.1   4-Iodo-tetramethyl-tetra-aza-phosphaspiroheptane-2,6-dione (SAKMUM)
  1686  (JSmol)   -16.7       -46.8      -62.8       13.4   37.0   Phosphonium iodide (PH4I)
  1716  (JSmol)              -366.5      -72.0        9.2   83.2   Di-iodo-nitrosyl-bis(trimethylphosphine)-cobalt (FALTAN)
  1742  (JSmol)               -19.8     -161.6       40.7   42.1   1,3-di-t-butyl-2,4,5-triiodo-2,4,5-triphosphabicyclopentane iodine (BOCROB)
  1749  (JSmol)   -10.9       -21.7     -127.6        9.5   47.6   Phosphorus(iii) triiodide (PI3) (ICSD 311)
  1773  (JSmol)               -15.5     -141.5       20.6   34.2   Methyltri-iodophosphonium iodide (HEDGIG)
  1776  (JSmol)              -177.5     -249.2       20.7   23.3   Tri-isopropyl-iodo-phosphonium iodide dichloromethane solvate (DOQVEK)
  1790  (JSmol)              -567.8       83.3        6.6    9.6   trans-mer-Aqua-di-iodo-tris(1,3,5-triaza-1-methyl-7-phosphatricyclodecane-P)-ruthenium tri-iodide dihydrate (BAQFOP01)
  1809  (JSmol)              -351.7     -454.0       33.5   54.7   Cesium dihydrogen phosphate (CsH2PO4) (ICSD 79608)
  1810  (JSmol)              -545.8     -673.9       39.6   61.3   Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)
  1840  (JSmol)              -475.1     -685.9       32.9   30.9   Cesium phosphate (Cs3PO4) (ICSD 161678)
  1846  (JSmol)              -614.6     -975.4       27.1   54.3   BaP2O6
  1888  (JSmol)              -941.6    -1570.1       31.8   68.0   Dibarium Magnesium Phosphate (Ba2MgP2O8)
  1892  (JSmol)             -1589.6    -2889.3        8.5   61.3   Alforsite (Ba5(PO4)3Cl)
  1895  (JSmol)             -1369.1    -1536.7       24.8   36.3   Catena benzoic acid phosphate water lanthanum(iii) complex (DEJVAQ)
  1903  (JSmol)              -471.0    -1119.3       15.4   91.8   Lanthanum phosphate (LaPO4) (ICSD 79747)
  2010  (JSmol)             -1047.3    -1300.2       25.6   35.0   (mu-2-1,4,7,10-Tetra-azacyclododecane-1,4,7-triacetato-10-methyl hydrogen phosphonato)-triaqua-lithium-lutetium(iii) dihydrate (LARLAS)
  2023  (JSmol)              -448.6        -.-       45.0    -.-   Lutetium phosphate (LuPO4) (ICSD 79761)
  2034  (JSmol)               -51.4     -365.9       30.3   41.3   bis(h5-Pentamethyl-cyclopentadienyl)-lutetium-dimethylphosphonio-bis(methanide) (CIXTUY)
  2053  (JSmol)              -314.4     -370.9       24.9   37.6   Dichloro-(bis(h4-tetramethylcyclopentadienyl)dimethylphosphonium)-hafnium iodide (ICEHED)
  2084  (JSmol)              -617.7     -608.4       13.7   22.9   Dichloro-oxo-(N,N',N''-trimethyl-1,4,7-triazacyclononane-N,N',N'')-tungsten(v) hexafluorophosphate (DIBVEP)
  2112  (JSmol)              -885.2     -986.2       31.7   23.2   (mu-2-Oxo)-tetrakis(h5-cyclopentadienyl)-dimethyl-di-tungsten bis(hexafluorophosphate) (ZISMAP)
  2117  (JSmol)             -3315.6    -2634.3        5.2   24.7   Keggin Dodecatungstophosphoric acid hexahydrate ((H5 O2)3 P W12 O40)
  2129  (JSmol)             -1326.9    -1327.2       15.2   24.4   tetrakis(Tetramethylthiourea)-oxo-rhenium(v) tris(hexafluorophosphate) (FIQLEW)
  2136  (JSmol)              -375.0     -416.5       16.8   16.5   Chloro-osmocenium hexafluorophosphate (WEHLEA)
  2153  (JSmol)                50.7      -53.2       22.5   15.2   bis(Triphenylphosphonium) hexabromo-osmium(iv) (GEBMAB)
  2161  (JSmol)              -322.0     -321.5       14.0   14.4   Dicarbonyl-iodo-methyl-bis(trimethylphosphine)-osmium (SUJVOI)
  2166  (JSmol)                65.1      -17.9       21.4   26.4   Tetraphenylphosphonium acetylacetonato-tetra-iodo-osmium(iv) (NAPLEV)
  2194  (JSmol)              -226.4     -472.9       51.0   79.7   tris(mu-2-Iodo)-bis(h5-pentamethylcyclopentadienyl)-di-iridium hexafluorophosphate (GUSJEJ)
  2196  (JSmol)              -486.2     -450.1       18.3   32.6   (2,2'-Bipyrimidine)-chloro-(dimethyl sulfoxide)-platinum(ii) hexafluorophosphate (USOWIJ)
  2241  (JSmol)               -72.6      -67.5       25.1   19.9   Tribromo-(trimethylphosphine) gold (BRMPAU)
  2246  (JSmol)              -361.0     -403.7       24.7   52.8   bis(Methyl isocyanide)-gold(i) hexafluorophosphate (LUVJIV)
  2249  (JSmol)              -169.4     -216.6       14.0   17.4   bis(mu-2-bis(Dimethylphosphino)methane-P,P')-di-gold(i) dichloride dihydrate (DUKREG01)
  2254  (JSmol)               -13.7      -62.7       24.3   34.3   Triiodo-trimethylphosphine-gold(iii) (ABANOH)
  2259  (JSmol)                17.9      -19.3       40.4   27.7   bis(mu-2-(Dimethyldimethylene-phosphoranyl-C,C))-iodomethyl-di-gold(ii) (BIBPIL)
  2319  (JSmol)              -300.2     -628.5       46.3   66.9   Trithallium(i) phosphate (Tl3PO4)
  2359  (JSmol)  -620.3      -605.0    -1041.1       24.6   56.7   Lead phosphate (Pb3(PO4)2) (ICSD 14247)
  2363  (JSmol)              -976.2    -1559.5       29.2   54.5   Pyromorphite (Pb5(PO4)3(Cl))
  2364  (JSmol)             -1035.9    -1703.7       30.6   45.1   Pyromorphite (Pb5(PO4)3(F))
  2365  (JSmol)              -995.3    -1596.5       22.0   58.7   Pyromorphite (Pb5(PO4)3(OH))