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 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

Average unsigned error in PM7 HoF: 12.12 kcal/mol, for 13 solids
Average unsigned error in PM6 HoF: 39.30 kcal/mol, for 13 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6 
   949   (JSmol)     0.0         4.3       -0.4       52.5   63.2  Copper (Cu) (ICSD 627113)
   950   (JSmol)               -64.8       43.6        8.6    7.8  bis(2-Methylamino-4-methylimino-2-pentene)-copper(ii) (TIZZAE01)
   951   (JSmol)  -107.5      -106.9     -103.0       14.2   49.5  Copper hydroxide (Cu(OH)2)
   952   (JSmol)  -107.7      -107.2     -101.4       13.7   49.8  Copper(ii) hydroxide (Cu(OH)2) (ICSD 68459)
   953   (JSmol)              -290.6     -125.2       14.7   16.1  Tetraammine-copper(ii) bis(pyrazine-2-carboxylate) (TIBWUX)
   954   (JSmol)              -227.4     -266.0       15.1   14.0  tetrakis(mu-2-Acetato)-bis(aqua-copper(ii)) (CUAQAC)
   955   (JSmol)              -311.1     -265.3       18.9   25.5  Cis Cu Diglycine (CUGLYM02)
   956   (JSmol)   -72.4       -49.2      -81.7       21.0   21.8  Copper(ii) nitrate (Cu(NO3)3) (ICSD 28447)
   957   (JSmol)               -56.9     -100.6       13.5   43.4  Copper ammine nitrate (Cu(NH3)(NO3)2) (ICSD 78922)
   958   (JSmol)              -154.1     -105.4        9.2   26.1  bis(Ethylenediamine)-bis(nitrato-O)-copper(ii) (COPDEN)
   959   (JSmol)              -483.7     -440.7       20.8   22.8  Diaqua-bis(malonato-O,O')-copper hexa-aqua-copper (CUMALH)
   960   (JSmol)              -412.0     -403.7       10.7   16.2  trans-Diaqua-bis(methoxyacetato)-copper(ii) (CUACDH10)
   961   (JSmol)              -516.7     -460.7        6.5   17.6  Copper(ii) hexaquo dinitrate (Cu(NO3)2(H2O)6) (ICSD 1420846)
   962   (JSmol)  -129.7      -108.3      -99.9       12.4   60.7  Copper(ii) difluoride (CuF2)
   963   (JSmol)              -237.6     -234.3       30.5   56.4  Copper(II) fluoride, dihydrate (CuF2 2(H2O)) (ICSD 31768)
   964   (JSmol)              -673.1     -533.8       15.0   17.1  tris(Ethane-1,2-diamine-N,N')-copper(ii) bis(trifluoroacetate) (VIWMOE)
   965   (JSmol)              -846.6     -746.4       14.8   30.1  bis(Ethylenediamine) copper(ii) bis(tetrafluoroborate) (CUTFBE10)
   966   (JSmol)              -607.3     -673.2       12.2   40.7  Disodium bis(oxalato-O,O')-copper(ii) dihydrate (CUOXNA10)
   967   (JSmol)              -307.8     -212.4       15.2   58.4  Dioptase Cu6(Si6O18) 6(H2O))
   968   (JSmol)             -2402.2    -2481.9       45.5   68.2  Turquoise (CuAl6(PO4)4(OH)8 5(H2O))
   969   (JSmol)  -184.4      -196.9      -50.9        6.0   30.2  Copper sulfate (CuSO4)
   970   (JSmol)              -388.4     -224.7       17.0   17.0  Tetraamminecopper(ii) sulfate hydrate ([Cu(NH3)4] SO4 H2O) (ICSD 23189)
   971   (JSmol)              -446.0     -260.6       17.3   22.2  Tetramminecopper sulfate hydrate (Cu(NH3)4 (SO4) (H2O))
   972   (JSmol)              -574.2     -427.7       23.1   22.0  Copper sulfate pentahydrate (CuSO4 5(H2O))
   973   (JSmol)                -7.6       60.2       16.0   59.2  bis(mu-2-N,N-Diethyldithiocarbamato)-di-copper(i) (CUETSC)
   974   (JSmol)                29.8       44.6       17.8   63.3  bis(2-Thio-6-picoline N-oxide)-copper(ii) (CAQCAY)
   975   (JSmol)              -901.1     -786.5       11.6   16.5  Diammonium copper sulfate hexahydrate (Cu(NH4)2 (SO4)2 (H2O)6)
   976   (JSmol)              -886.4     -769.3        9.3   17.5  Diammonium hexaquacopper(ii) sulfate ((NH4)2[Cu(H2O)6](SO4)2) (ICSD 62991)
   977   (JSmol)                12.7       79.1       41.9   57.6  bis(1,1-Dimethylethylene-2,2-dithiolato-S,S')-copper(ii) (COYZOG)
   978   (JSmol)               -27.2       88.1       24.6   52.7  bis(mu-2-Diethyldithiocarbamato)-bis(diethyldithiocarbamato)-di-copper(ii) (CETCAM01)
   979   (JSmol)   -32.8        -3.5      -27.5       23.3   11.6  Copper(i) chloride (CuCl)
   980   (JSmol)               -48.3      -47.4       14.7   10.1  tetrakis((mu-3-Chloro)-triethylamino-copper) (DEWKAR)
   981   (JSmol)              -127.7      -26.9       27.8   64.9  Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (CTACCU)
   982   (JSmol)               -61.2     -109.8       28.3   15.9  Dichloro-bis(mu-2-(2-(2-dimethylamino)ethylthio)ethanol)-di-copper(ii) (BICTAI)
   983   (JSmol)   -52.6       -42.6      -49.9       48.0   42.3  Copper(ii) dichloride (CuCl2)
   984   (JSmol)               -18.3      -36.1       16.0   20.6  bis((mu-2-Chloro)-acetonitrile-chloro-copper(ii)) (DCUCAN)
   985   (JSmol)              -192.3     -177.9       16.7   99.9  Copper(II) chloride, dihydrate (CuCl2 2(H2O)) (ICSD 15087)
   986   (JSmol)              -167.8     -165.7       25.2   28.8  Dichloro(1,2-ethanediol) copper(ii) (CETDCU10)
   987   (JSmol)              -111.7      -26.0        9.4   20.5  (tris(2-Aminoethyl)amine)-pyridine-copper(ii) diperchlorate (SELXIQ)
   988   (JSmol)              -379.5     -372.4        9.2   20.3  Diaqua-(15-crown-5)-copper(ii) diperchlorate (ROBKOI)
   989   (JSmol)              -174.5     -235.7       15.5   28.0  Dichloro-(beta-thiodiglycol) copper(ii) (CTDGCU)
   990   (JSmol)              -109.7     -236.9       16.5   46.1  Aqua-(1,4,7,10-tetrathiacyclododecane)-copper(ii) diperchlorate (CEFXAM)
   991   (JSmol)               -83.5      -57.9       16.4   19.2  4,4'-Bipyridylium bis(mu-2-chloro)-tetrachloro-di-copper (BPYCCU)
   992   (JSmol)              -216.9     -182.2       17.2   20.4  bis(Methylammonium) tetrachloro-copper(ii) (ZZZPMY13)
   993   (JSmol)              -432.6     -378.0       13.0   58.2  bis(beta-Alaninium) tetrachloro-copper(ii) (BEHXIV)
   994   (JSmol)              -419.8     -316.8       34.3   38.9  Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)
   995   (JSmol)              -432.7     -420.9       30.0   64.2  (15-Crown-5)-diaqua-cobalt tetrachloro-copper(ii) (JUSGAF)
   996   (JSmol)              -247.7     -252.7       12.7   21.8  Malachite (Cu2CO3(OH)2)
   997   (JSmol)              -206.8     -208.3       12.9   19.6  Copper trihydroxide nitrate (Cu2(OH)3(NO3)) (ICSD 201478)
   998   (JSmol)  -221.7      -242.0      -64.3       12.3   41.7  Copper oxide sulfate (CuO CuSO4) (ICSD 61513)
   999   (JSmol)              -200.1     -201.6       10.7   21.2  Atacamite (Cu2Cl(OH)3)
  1000   (JSmol)               -83.5     -153.3       34.8   18.0  bis(Trimethylammonium) decachlorotetracopper(ii) (MEAMCU10)
  1001   (JSmol)              -376.2     -361.6        5.9   18.0  Azurite ((CuO)3(CO2)2(H2O))
  1002   (JSmol)              -119.9     -153.6       33.7   67.5  Brochantite (Cu4(SO4)(OH)6)
  1120   (JSmol)   -25.0       -21.0      -16.3       19.3    7.9  Copper(i) bromide (CuBr)
  1121   (JSmol)               -50.9      -31.2       12.8    6.1  tetrakis((mu-3-Bromo)-triethylamino-copper) (DEWKEV)
  1122   (JSmol)               -70.7      -47.6       29.1   34.0  Copper(i) diammine bromide (Cu(NH3)2Br) (ICSD 170947)
  1123   (JSmol)              -224.8     -196.4       15.4   33.3  Trans Cu DiGly (IWUBEH)
  1149   (JSmol)   -25.0       -40.2      -43.8       30.8   36.1  Copper(ii) bromide (CuBr2) (ICSD 409450)
  1150   (JSmol)               -48.2      -18.1       11.3   15.3  bis(mu-2-Bromo)-bis(bromopyridine-copper(ii)) (BPYRCU)
  1151   (JSmol)               -95.3      -50.8       11.9   10.7  Dibromo-(N,N,N',N'-tetramethylethylenediamine) copper(ii) (BTMECU)
  1152   (JSmol)               -28.7      -32.7       30.9   34.0  Dibromo-(2-(2-aminoethyl)pyridine) copper(ii) (BAEPYC)
  1153   (JSmol)              -340.5     -303.5       29.7   35.0  Copper(II) bromide, tetrahydrate (CuBr2 4(H2O)) (ICSD 67555)
  1154   (JSmol)              -417.7     -376.3       44.8   65.6  Copper(II) hexaquo bromate (Cu(H2O)6 BrO3) (ICSD 1402205)
  1177   (JSmol)               -47.0      -52.7       17.2   40.6  bis(Pyridinium) tetrabromo-copper(ii) (BACHIX)
  1184   (JSmol)              -202.3     -167.5        5.1    8.3  tris(Tetramethylammonium) (mu-2-bromo)-bis(dibromo-copper(i)) (CUPHEA)
  1187   (JSmol)              -125.8     -284.6       30.5   48.5  Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN)
  1213   (JSmol)              -456.6     -419.3       29.8   18.5  bis((18-Crown-6)-rubidium) bis(mu-2-chloro)-tetrachloro-di-copper (JUMJEG)
  1625   (JSmol)   -16.2        -2.9      -50.8       16.8   52.1  Copper(i) iodide (CuI)
  1626   (JSmol)               -81.9       19.5       24.4   20.8  Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ)
  1627   (JSmol)               -53.7      -15.3       15.4   17.0  bis(mu-2-Iodo)-bis(bis(tetrahydrothiophene)-copper(ii)) (FUHCEQ)
  1628   (JSmol)               -26.4      -18.2       35.4   71.8  Iodo-(1,4,7-trithiacyclononane-S,S',S'')-copper(i) (FITDUH)
  1689   (JSmol)                24.1       23.8       21.9   20.4  bis(Dipyridiniomethane) bis(mu-2-iodo)-tetra-iodo-di-copper(i) (DEHKEG)
  1710   (JSmol)              -117.3     -140.8       34.0   28.2  Copper(ii) tetrammine duo-diiodide (Cu(NH3)4I2) (ICSD 4072)
  1807   (JSmol)              -700.8     -914.0       13.6   19.4  bis(15-Crown-5)-barium tetrachloro-copper (HEPWOO)
  2033   (JSmol)  -264.1      -267.0     -164.5       18.1   66.7  Copper(ii) tungstate (CuWO4) (ICSD 84558)
  2299   (JSmol)             -4500.4   -29972.9       23.8   84.8  Boleite (KPb26Ag9Cu24Cl62(OH)48)