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 69 Silver-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 32.41 kcal/mol, for 10 solids
Average unsigned error in PM6-D3H4 HoF: 400.56 kcal/mol, for 9 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1479  (JSmol)              -154.7     -558.5       39.8   53.9   (1,1,3,3-Tetraoxo-1,3,2-benzodithiazolido)-acetonitrile-silver(i) (WAKMAW)
  1480  (JSmol)              -179.2     -597.2       77.9   85.1   (2,2'-Bipyridine-N,N')-(trifluoroacetato-O)-silver(i) (MAYBAQ)
  1481  (JSmol)               -58.5     -472.7       23.7   70.0   (6-Methyl-2-pyridinecarboxylato-N,O)-(6-methyl-2-pyridinecarboxylic acid-N,O)-silver(i) (UBEGOX)
  1482  (JSmol)              -421.2     -852.4       74.5   87.1   (Hexafluoroacetylacetonato)-bis(trimethylphosphine)-silver (LEFWIC)
  1483  (JSmol)                84.4     -379.3       29.3   81.6   (Nitrato-O)-bis(pyridine-4-carbonitrile-N)-silver(i) (FOHJIV)
  1484  (JSmol)               -52.7     -510.5       36.9   96.7   (mu-2-Phthalato-O,O')-diammine-di-silver(i) (RABVUL)
  1485  (JSmol)              -340.6    -1065.4       74.7   92.7   Acetonitrile-perfluoroisopropyl-silver (DUJXEL)
  1486  (JSmol)                -0.3     -387.0       40.5   72.1   Ammine-(2,2'-bipyridine)-silver(i) nitrate (KUQPOC)
  1487  (JSmol)              -107.4     -661.8       75.2   82.1   Aqua-(4-chlorobenzoato-O)-silver(i) (RACZIF)
  1488  (JSmol)               127.8       85.3       23.6   36.2   Bis(cyanido)(ethane-1,2-diamine-N,N')silver(ii) (SILKEE)
  1489  (JSmol)               -14.5     -209.8       45.0   73.7   Chloro-trithia-9-crown-3-silver(i) (JAVWIM)
  1490  (JSmol)                46.7       12.2       48.2   51.7   Cyano-(ethane-1,2-diamine)-silver(i) (FILSEZ)
  1491  (JSmol)                38.4     -165.8       49.8   97.0   Cyano-bis(piperidine-N)-silver(i) (JEYDIB)
  1492  (JSmol)              -247.6     -385.0       65.5   85.4   Dinitrato-(2,2'-bipyridyl) silver(ii) (NDPYAG)
  1493  (JSmol)              -114.8     -471.0       21.9   66.7   Perchlorato-bis(1,4-oxathian)-silver(i) (CIJBIG)
  1494  (JSmol)              -280.3     -988.5       81.1    -.-   Potassium silver carbonate (KAgCO3) (ICSD 1903697)
  1495  (JSmol)     0.0         7.5       13.7       78.3   96.0   Silver (Ag) (ICSD 64706)
  1496  (JSmol)                32.8       62.4       85.2   85.7   Silver cyanide (AgCN)
  1497  (JSmol)   -29.7        -6.9     -818.9       26.3   97.9   Silver nitrate (AgNO3)
  1498  (JSmol)                17.3     -592.6       49.1   85.7   Silver nitrate-pyrazine complex (AGPYRZ)
  1499  (JSmol)   -30.4       -16.3       21.2       36.6   91.7   Silver(i) chloride (AgCl)
  1500  (JSmol)   -48.9         9.9     -256.1       92.5   93.5   Silver(i) fluoride (AgF)
  1501  (JSmol)               -20.9     -513.3        0.4   52.6   bis(2-(Aminomethyl)pyridine-N,N')-silver(i) perchlorate (RAWTIT)
  1502  (JSmol)                67.6     -167.2       43.4   90.8   bis(2-Imidazolidinethione-S)-(thiocyanato-S)-silver(i) (SCYNAG01)
  1503  (JSmol)               -87.3     -458.6       53.9   65.3   bis(3-Hydroxypyridine-N)-(nitrato-O,O')-silver(i) (MAPNEX)
  1504  (JSmol)                -0.6     -292.5       42.7   90.6   bis(5,7-Dimethyl-1,8-naphthyridin-2(1H)-one)-di-silver(i) (HEVXOW)
  1505  (JSmol)              -277.5     -538.8       44.4   84.2   bis(Cyclo-octadiene)-silver(i) tetrafluoroborate (OCDAGB)
  1506  (JSmol)              -118.8     -615.2       68.8   89.6   bis(Dihydroxybenzoato)-di-silver(i) (KAMTUN)
  1507  (JSmol)              -341.8     -795.9       24.6   76.0   bis(Pyridine-2,6-dicarboxylato)-silver(ii) monohydrate (PYRCAG)
  1508  (JSmol)                 2.5     -234.8       28.0   91.5   bis(chloro-(1,3,4,5-tetramethylimidazol-2-ylidene)-silver(i)) (HEBMIL)
  1509  (JSmol)              -160.0     -419.5       94.0   92.6   bis(mu-2-2-Hydroxybenzoato-O,O')-di-silver(i) (KAMTOH03)
  1510  (JSmol)               -40.3     -495.9       71.0   76.4   bis(mu-2-6-Isopropyltropolonato-O,O')-di-silver(i) (IPACEH)
  1511  (JSmol)               -20.3     -256.3       66.4   96.2   bis(mu-2-Aminomethylnitrosolate)-di-silver(i) (KUXWAB)
  1512  (JSmol)              -120.3     -425.1       92.9   88.2   bis(mu-2-Benzoato-O,O')-di-silver(i) (BZOAGA)
  1513  (JSmol)              -121.0     -504.2       55.1   88.0   bis(mu-2-Triethyl betaine)-bis((nitrato)-silver(i)) (KUDKOJ)
  1514  (JSmol)              -206.0    -1019.0       81.5   92.8   bis(mu-2-Trifluoroacetato-O,O')-di-silver (AGTFAC01)
  1515  (JSmol)              -142.5     -352.9       92.1   91.3   bis-(mu-2-2,6-Dihydroxybenzoato)-silver(i) (LAYCOD)
  1516  (JSmol)               -37.6       23.1       13.8   30.3   catena(bis(mu-2-Adiponitrile-N,N')-silver(i) perchlorate) (AGPADP)
  1517  (JSmol)               -69.1     -570.6       18.1   43.4   catena-((mu-3-cis,trans-1,3,5-Triaminocyclohexane)-silver(i) perchlorate) (ABIREJ)
  1518  (JSmol)                -0.7     -171.0       35.3   78.2   chloro-(1,3-bis(adamantyl)imidazol-2-ylidene)-silver(i) (HEBMUX)
  1519  (JSmol)                -1.5        -.-       81.4    -.-   cis,cis,cis-1,4,7-Cyclononatriene silver nitrate complex (CNTAGN10)
  1520  (JSmol)                 4.1     -490.8       59.8   75.5   di-pyridine-silver(i) perchlorate (NEVRAI)
  1521  (JSmol)              -310.5    -1268.8       73.7   98.0   tetrakis((mu-2-trans-Perfluoro-1-methyl-1-propenyl)-silver) (LAJJEL)
  1522  (JSmol)              -408.8    -1227.7       43.4   92.1   Hexaoxacyclododecane-di-silver silver tris(hexafluoro-arsenic) (CADXOU)
  1523  (JSmol)              -666.5     -758.1       30.5   54.9   bis(Tetraoxacyclododecane)-silver hexafluoroarsenate (CIJWIB)
  1524  (JSmol)   -24.0        -6.9       33.0       34.9    -.-   Silver(i) bromide (AgBr)
  1525  (JSmol)              -151.0    -1143.2       41.7   87.8   (5-Carboxy-1H-imidazole-4-carboxylato)-diammine-silver(i) (DUKMOM)
  1526  (JSmol)              -692.1    -1752.4       63.8   88.9   (Hexafluoroacetylacetonato)-trimethylphosphine-silver (LEFWEY)
  1527  (JSmol)              -152.2    -1227.0       47.9   93.8   (mu-2-Hydrogen 1H-imidazole-4,5-dicarboxylate-N,N')-bis(ammine)-di-silver(i) (DUKMOM01)
  1528  (JSmol)               111.1     -231.6       50.7   95.9   (mu-2-Propane-1,3-diamine)-dicyano-di-silver(i) (FILSOJ)
  1529  (JSmol)              -285.5    -1155.2       68.9   85.8   (tetrachlorophthalato)-ammine-silver diammine-silver monohydrate (RIVTUM)
  1530  (JSmol)  -120.9      -216.9     -857.9       98.4   91.4   Silver carbonate (Ag2CO3)
  1531  (JSmol)  -171.1      -211.2    -1157.4       79.6   93.5   Silver sulfate (Ag2SO4) (ICSD 27655)
  1532  (JSmol)              -162.4      -28.3       94.8   92.2   Silver(i) oxide (Ag2O) (ICSD 281041)
  1533  (JSmol)              -209.7        -.-       59.9    -.-   Silver(i) syn-anti-methane-disulfonate (MEDSUL)
  1534  (JSmol)  -160.9      -152.1        -.-       92.4    -.-   catena((mu-6-Oxalato)-di-silver) (AGOXAL)
  1535  (JSmol)               111.6     -472.2       39.7   63.9   tetrakis(mu-2-1,3,4,6,7,8-Hexahydropyrimido(1,2-a)pyrimidinato)-tetra-silver(i) (UMIFEB)
  1536  (JSmol)  -174.9      -220.3     -866.7       54.6   92.9   Silver chromate (Ag2CrO4) (ICSD 160644)
  1537  (JSmol)               -68.5     -281.4       29.5   91.8   Tetramethylammonium catena-((mu-4-bromo)-bis(mu-2-bromo)-di-silver(i)) (FAGGOJ)
  1538  (JSmol)                51.4     -773.9       89.3   96.9   Acetylide-octa-silver hexanitrate (SOVNEW01)
  1629  (JSmol)              -309.5     -337.4       37.9   65.5   Silver hexafluoroantimonate (AgSbF6) (ICSD 411795)
  1704  (JSmol)               -35.6        -.-       60.0    -.-   Silver iodate (AgIO3) (ICSD 14100)
  1705  (JSmol)                -7.2    -1040.7       74.3   94.1   Silver periodate (AgIO4)
  1706  (JSmol)   -14.8        -1.4       56.5        1.1    -.-   Silver(i) iodide (AgI)
  1738  (JSmol)               -34.2     -189.3       17.4   72.5   Tetramethylammonium catena(di-iodo-silver(i)) (CEZHEU)
  1826  (JSmol)              -228.0     -447.8       22.9   65.2   18-Crown-6-cesium dicyano-silver(i) (GOKZOV)
  2108  (JSmol)              -137.9        -.-       76.3    -.-   Silver tungstate (Ag2WO4) (ICSD 1802521)
  2212  (JSmol)              -286.7     -828.6       30.8   67.8   bis(Diammine-silver(i)) dioxalato-platinum(ii) (TEJKOJ)
  2367  (JSmol)             -4394.4        -.-       31.2    -.-   Boleite (KPb26Ag9Cu24Cl62(OH)48)