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 77 Copper-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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

Average unsigned error in PM7 HoF: 11.03 kcal/mol, for 13 solids
Average unsigned error in PM6-D3H4 HoF: 36.28 kcal/mol, for 13 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1014  (JSmol)              -324.6     -306.9       26.2   31.5   Cis Cu Diglycine (CUGLYM02)
  1015  (JSmol)     0.0         4.3       -0.1       52.5   48.4   Copper (Cu) (ICSD 627113)
  1016  (JSmol)               -59.3     -132.1       22.8   45.6   Copper ammine nitrate (Cu(NH3)(NO3)2) (ICSD 78922)
  1017  (JSmol)  -107.5      -108.3     -119.6       16.2   48.7   Copper hydroxide (Cu(OH)2)
  1018  (JSmol)              -242.4     -236.4       37.1   57.4   Copper(II) fluoride, dihydrate (CuF2 2(H2O)) (ICSD 31768)
  1019  (JSmol)  -129.7      -108.8     -103.0       27.8   60.7   Copper(ii) difluoride (CuF2)
  1020  (JSmol)              -528.1     -533.8       16.3   25.7   Copper(ii) hexaquo dinitrate (Cu(NO3)2(H2O)6) (ICSD 1420846)
  1021  (JSmol)  -107.7      -108.3     -110.3       16.8   53.6   Copper(ii) hydroxide (Cu(OH)2) (ICSD 68459)
  1022  (JSmol)   -72.4       -75.7      -88.3       68.8   21.8   Copper(ii) nitrate (Cu(NO3)3) (ICSD 28447)
  1023  (JSmol)              -488.7     -472.1       23.2   19.8   Diaqua-bis(malonato-O,O')-copper hexa-aqua-copper (CUMALH)
  1024  (JSmol)              -307.6     -251.4       19.4   15.6   Tetraammine-copper(ii) bis(pyrazine-2-carboxylate) (TIBWUX)
  1025  (JSmol)               -66.4       59.1       12.0    8.6   bis(2-Methylamino-4-methylimino-2-pentene)-copper(ii) (TIZZAE01)
  1026  (JSmol)              -848.9     -746.2        8.7   30.1   bis(Ethylenediamine) copper(ii) bis(tetrafluoroborate) (CUTFBE10)
  1027  (JSmol)              -177.9     -206.7        9.3   20.5   bis(Ethylenediamine)-bis(nitrato-O)-copper(ii) (COPDEN)
  1028  (JSmol)              -233.9     -271.5       10.8   13.9   tetrakis(mu-2-Acetato)-bis(aqua-copper(ii)) (CUAQAC)
  1029  (JSmol)              -408.9     -414.1       15.8   17.6   trans-Diaqua-bis(methoxyacetato)-copper(ii) (CUACDH10)
  1030  (JSmol)              -673.7     -617.2       20.1   16.2   tris(Ethane-1,2-diamine-N,N')-copper(ii) bis(trifluoroacetate) (VIWMOE)
  1031  (JSmol)              -612.6     -694.1       14.4   38.3   Disodium bis(oxalato-O,O')-copper(ii) dihydrate (CUOXNA10)
  1032  (JSmol)              -307.3     -224.4       14.1   60.7   Dioptase Cu6(Si6O18) 6(H2O))
  1033  (JSmol)             -2541.6        -.-       43.7    -.-   Turquoise (CuAl6(PO4)4(OH)8 5(H2O))
  1034  (JSmol)  -184.4      -199.2      -76.7       12.6   56.4   Copper sulfate (CuSO4)
  1035  (JSmol)              -574.3     -459.0       18.2   23.5   Copper sulfate pentahydrate (CuSO4 5(H2O))
  1036  (JSmol)              -388.7     -315.0       20.0   25.6   Tetraamminecopper(ii) sulfate hydrate ([Cu(NH3)4] SO4 H2O) (ICSD 23189)
  1037  (JSmol)              -444.7     -346.8       17.3   24.6   Tetramminecopper sulfate hydrate (Cu(NH3)4 (SO4) (H2O))
  1038  (JSmol)              -934.2     -861.3       18.7   17.9   Diammonium copper sulfate hexahydrate (Cu(NH4)2 (SO4)2 (H2O)6)
  1039  (JSmol)              -897.7     -846.8       18.4   26.4   Diammonium hexaquacopper(ii) sulfate ((NH4)2[Cu(H2O)6](SO4)2) (ICSD 62991)
  1040  (JSmol)                14.6       49.4       18.9   62.4   bis(2-Thio-6-picoline N-oxide)-copper(ii) (CAQCAY)
  1041  (JSmol)                -5.0       68.1       14.6   59.5   bis(mu-2-N,N-Diethyldithiocarbamato)-di-copper(i) (CUETSC)
  1042  (JSmol)                13.9       74.5       41.0   59.4   bis(1,1-Dimethylethylene-2,2-dithiolato-S,S')-copper(ii) (COYZOG)
  1043  (JSmol)               -21.1      100.5       19.7   53.4   bis(mu-2-Diethyldithiocarbamato)-bis(diethyldithiocarbamato)-di-copper(ii) (CETCAM01)
  1044  (JSmol)   -32.8        -3.2      -31.4       23.3   11.6   Copper(i) chloride (CuCl)
  1045  (JSmol)               -46.8      -40.2       17.6   11.3   tetrakis((mu-3-Chloro)-triethylamino-copper) (DEWKAR)
  1046  (JSmol)              -124.8      -25.7       28.7   64.6   Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (CTACCU)
  1047  (JSmol)               -60.0      -98.5       29.2   15.8   Dichloro-bis(mu-2-(2-(2-dimethylamino)ethylthio)ethanol)-di-copper(ii) (BICTAI)
  1048  (JSmol)              -146.1      -79.6       21.4   23.8   (tris(2-Aminoethyl)amine)-pyridine-copper(ii) diperchlorate (SELXIQ)
  1049  (JSmol)              -199.4     -197.4       26.0   35.3   Copper(II) chloride, dihydrate (CuCl2 2(H2O)) (ICSD 15087)
  1050  (JSmol)   -52.6       -48.2      -52.6       58.7   41.7   Copper(ii) dichloride (CuCl2)
  1051  (JSmol)              -449.4     -410.1       23.7   18.1   Diaqua-(15-crown-5)-copper(ii) diperchlorate (ROBKOI)
  1052  (JSmol)              -170.0     -176.3       31.1   26.4   Dichloro(1,2-ethanediol) copper(ii) (CETDCU10)
  1053  (JSmol)               -20.1      -37.3       28.2   21.3   bis((mu-2-Chloro)-acetonitrile-chloro-copper(ii)) (DCUCAN)
  1054  (JSmol)              -176.3     -246.7       29.0   34.3   Dichloro-(beta-thiodiglycol) copper(ii) (CTDGCU)
  1055  (JSmol)              -161.6     -260.4       24.4   47.7   Aqua-(1,4,7,10-tetrathiacyclododecane)-copper(ii) diperchlorate (CEFXAM)
  1056  (JSmol)               -81.5      -69.5       21.9   18.4   4,4'-Bipyridylium bis(mu-2-chloro)-tetrachloro-di-copper (BPYCCU)
  1057  (JSmol)              -219.9     -184.5       21.2   22.7   bis(Methylammonium) tetrachloro-copper(ii) (ZZZPMY13)
  1058  (JSmol)              -428.2     -394.7       13.5   58.8   bis(beta-Alaninium) tetrachloro-copper(ii) (BEHXIV)
  1059  (JSmol)              -425.2     -332.7       35.7   39.0   Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)
  1060  (JSmol)              -436.0     -417.6       33.4   67.2   (15-Crown-5)-diaqua-cobalt tetrachloro-copper(ii) (JUSGAF)
  1061  (JSmol)              -211.5     -241.3       17.8   18.0   Copper trihydroxide nitrate (Cu2(OH)3(NO3)) (ICSD 201478)
  1062  (JSmol)              -256.1     -269.3       29.7   23.2   Malachite (Cu2CO3(OH)2)
  1063  (JSmol)  -221.7      -244.2      -73.8       16.4   44.9   Copper oxide sulfate (CuO CuSO4) (ICSD 61513)
  1064  (JSmol)              -201.1     -217.7       13.6   21.3   Atacamite (Cu2Cl(OH)3)
  1065  (JSmol)               -90.4     -155.6       37.2   18.6   bis(Trimethylammonium) decachlorotetracopper(ii) (MEAMCU10)
  1066  (JSmol)              -383.6     -387.2       17.6   18.2   Azurite ((CuO)3(CO2)2(H2O))
  1067  (JSmol)              -175.4        -.-       54.9    -.-   Brochantite (Cu4(SO4)(OH)6)
  1186  (JSmol)   -25.0       -20.9      -20.5       19.3    8.3   Copper(i) bromide (CuBr)
  1187  (JSmol)               -83.6      -81.4       34.1   36.5   Copper(i) diammine bromide (Cu(NH3)2Br) (ICSD 170947)
  1188  (JSmol)              -225.1        -.-       20.1    -.-   Trans Cu DiGly (IWUBEH)
  1189  (JSmol)               -50.9      -23.6       11.4    6.7   tetrakis((mu-3-Bromo)-triethylamino-copper) (DEWKEV)
  1215  (JSmol)              -340.6     -317.2       32.1   36.7   Copper(II) bromide, tetrahydrate (CuBr2 4(H2O)) (ICSD 67555)
  1216  (JSmol)              -421.5     -443.1        4.1   35.9   Copper(II) hexaquo bromate (Cu(H2O)6 BrO3) (ICSD 1402205)
  1217  (JSmol)   -25.0       -44.4      -48.5       56.9   38.3   Copper(ii) bromide (CuBr2) (ICSD 409450)
  1218  (JSmol)               -44.4      -46.0       43.3   36.6   Dibromo-(2-(2-aminoethyl)pyridine) copper(ii) (BAEPYC)
  1219  (JSmol)               -94.1      -40.9       11.8   14.9   Dibromo-(N,N,N',N'-tetramethylethylenediamine) copper(ii) (BTMECU)
  1220  (JSmol)               -48.4      -29.2       13.7   15.1   bis(mu-2-Bromo)-bis(bromopyridine-copper(ii)) (BPYRCU)
  1243  (JSmol)               -57.3      -57.5       31.6   43.7   bis(Pyridinium) tetrabromo-copper(ii) (BACHIX)
  1250  (JSmol)              -189.5     -152.1        9.7   10.6   tris(Tetramethylammonium) (mu-2-bromo)-bis(dibromo-copper(i)) (CUPHEA)
  1253  (JSmol)              -128.1     -327.7       30.1   52.2   Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN)
  1278  (JSmol)              -458.6     -416.7       14.4   22.2   bis((18-Crown-6)-rubidium) bis(mu-2-chloro)-tetrachloro-di-copper (JUMJEG)
  1676  (JSmol)   -16.2        -1.9      -55.4       18.8   53.1   Copper(i) iodide (CuI)
  1678  (JSmol)               -81.7       -6.6       26.2   28.1   Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ)
  1681  (JSmol)               -32.5      -16.0       47.2   71.6   Iodo-(1,4,7-trithiacyclononane-S,S',S'')-copper(i) (FITDUH)
  1693  (JSmol)               -50.0      -15.0       10.7   18.1   bis(mu-2-Iodo)-bis(bis(tetrahydrothiophene)-copper(ii)) (FUHCEQ)
  1753  (JSmol)                30.5        5.6       12.6   20.7   bis(Dipyridiniomethane) bis(mu-2-iodo)-tetra-iodo-di-copper(i) (DEHKEG)
  1772  (JSmol)              -118.7     -151.1       37.7   27.4   Copper(ii) tetrammine duo-diiodide (Cu(NH3)4I2) (ICSD 4072)
  1872  (JSmol)              -701.8     -924.6       17.5   19.0   bis(15-Crown-5)-barium tetrachloro-copper (HEPWOO)
  2083  (JSmol)  -264.1      -268.7     -174.0       25.2   66.0   Copper(ii) tungstate (CuWO4) (ICSD 84558)
  2367  (JSmol)             -4394.4        -.-       31.2    -.-   Boleite (KPb26Ag9Cu24Cl62(OH)48)