Time stamp: Thu Mar 11 08:55:57 2021
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 78 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: 11.05 kcal/mol, for 13 solids
Average unsigned error in PM6-D3H4 HoF: 34.88 kcal/mol, for 13 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1017 (JSmol) -325.1 -305.8 24.0 31.5 Cis Cu Diglycine (CUGLYM02)
1018 (JSmol) 0.0 4.3 -0.4 52.4 50.0 Copper (Cu) (ICSD 627113)
1019 (JSmol) -62.5 -130.1 22.8 44.5 Copper ammine nitrate (Cu(NH3)(NO3)2) (ICSD 78922)
1020 (JSmol) -107.5 -108.3 -119.4 15.7 49.0 Copper hydroxide (Cu(OH)2)
1021 (JSmol) -242.1 -236.5 37.2 56.7 Copper(II) fluoride, dihydrate (CuF2 2(H2O)) (ICSD 31768)
1022 (JSmol) -129.7 -110.1 -103.0 28.8 60.8 Copper(ii) difluoride (CuF2)
1023 (JSmol) -530.1 -535.1 16.3 24.6 Copper(ii) hexaquo dinitrate (Cu(NO3)2(H2O)6) (ICSD 1420846)
1024 (JSmol) -107.7 -108.3 -114.6 15.2 68.2 Copper(ii) hydroxide (Cu(OH)2) (ICSD 68459)
1025 (JSmol) -72.4 -75.6 -88.3 68.6 21.8 Copper(ii) nitrate (Cu(NO3)3) (ICSD 28447)
1026 (JSmol) -488.2 -471.1 23.3 19.8 Diaqua-bis(malonato-O,O')-copper hexa-aqua-copper (CUMALH)
1027 (JSmol) -304.5 -243.1 18.5 23.3 Tetraammine-copper(ii) bis(pyrazine-2-carboxylate) (TIBWUX)
1028 (JSmol) -66.6 59.1 11.4 8.6 bis(2-Methylamino-4-methylimino-2-pentene)-copper(ii) (TIZZAE01)
1029 (JSmol) -848.6 -746.2 8.5 30.1 bis(Ethylenediamine) copper(ii) bis(tetrafluoroborate) (CUTFBE10)
1030 (JSmol) -162.5 -205.3 9.4 47.3 bis(Ethylenediamine)-bis(nitrato-O)-copper(ii) (COPDEN)
1031 (JSmol) -234.8 -271.0 10.6 13.4 tetrakis(mu-2-Acetato)-bis(aqua-copper(ii)) (CUAQAC)
1032 (JSmol) -416.3 -413.6 15.9 18.0 trans-Diaqua-bis(methoxyacetato)-copper(ii) (CUACDH10)
1033 (JSmol) -677.1 -617.3 19.9 19.2 tris(Ethane-1,2-diamine-N,N')-copper(ii) bis(trifluoroacetate) (VIWMOE)
1034 (JSmol) -612.0 -695.2 14.8 39.5 Disodium bis(oxalato-O,O')-copper(ii) dihydrate (CUOXNA10)
1035 (JSmol) -306.7 -223.9 14.3 60.7 Dioptase Cu6(Si6O18) 6(H2O))
1036 (JSmol) -2538.1 -.- 43.9 -.- Turquoise (CuAl6(PO4)4(OH)8 5(H2O))
1037 (JSmol) -575.7 -477.4 11.3 19.8 Chalcanthite (CuSO4 5H2O)
1038 (JSmol) -184.4 -201.0 -78.7 26.5 59.9 Copper sulfate (CuSO4)
1039 (JSmol) -571.8 -457.7 18.6 23.2 Copper sulfate pentahydrate (CuSO4 5(H2O))
1040 (JSmol) -385.1 -325.3 19.8 23.8 Tetraamminecopper(ii) sulfate hydrate ([Cu(NH3)4] SO4 H2O) (ICSD 23189)
1041 (JSmol) -440.2 -348.7 17.3 21.8 Tetramminecopper sulfate hydrate (Cu(NH3)4 (SO4) (H2O))
1042 (JSmol) -957.1 -868.8 18.5 27.1 Diammonium copper sulfate hexahydrate (Cu(NH4)2 (SO4)2 (H2O)6)
1043 (JSmol) -897.1 -849.1 18.3 29.0 Diammonium hexaquacopper(ii) sulfate ((NH4)2[Cu(H2O)6](SO4)2) (ICSD 62991)
1044 (JSmol) 18.2 49.2 20.9 62.6 bis(2-Thio-6-picoline N-oxide)-copper(ii) (CAQCAY)
1045 (JSmol) -5.4 68.0 14.7 59.5 bis(mu-2-N,N-Diethyldithiocarbamato)-di-copper(i) (CUETSC)
1046 (JSmol) 11.3 74.4 41.2 59.4 bis(1,1-Dimethylethylene-2,2-dithiolato-S,S')-copper(ii) (COYZOG)
1047 (JSmol) -21.7 100.4 19.7 52.7 bis(mu-2-Diethyldithiocarbamato)-bis(diethyldithiocarbamato)-di-copper(ii) (CETCAM01)
1048 (JSmol) -32.8 -3.4 -31.4 23.2 11.7 Copper(i) chloride (CuCl)
1049 (JSmol) -46.9 -40.2 17.3 11.3 tetrakis((mu-3-Chloro)-triethylamino-copper) (DEWKAR)
1050 (JSmol) -127.8 -26.4 29.0 64.3 Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (CTACCU)
1051 (JSmol) -62.2 -102.1 29.2 19.5 Dichloro-bis(mu-2-(2-(2-dimethylamino)ethylthio)ethanol)-di-copper(ii) (BICTAI)
1052 (JSmol) -120.7 -58.7 21.2 24.7 (tris(2-Aminoethyl)amine)-pyridine-copper(ii) diperchlorate (SELXIQ)
1053 (JSmol) -198.6 -197.9 25.9 33.4 Copper(II) chloride, dihydrate (CuCl2 2(H2O)) (ICSD 15087)
1054 (JSmol) -52.6 -48.0 -52.6 58.7 41.7 Copper(ii) dichloride (CuCl2)
1055 (JSmol) -441.2 -409.7 23.7 18.2 Diaqua-(15-crown-5)-copper(ii) diperchlorate (ROBKOI)
1056 (JSmol) -169.9 -176.1 31.1 26.5 Dichloro(1,2-ethanediol) copper(ii) (CETDCU10)
1057 (JSmol) -21.2 -37.4 27.7 21.3 bis((mu-2-Chloro)-acetonitrile-chloro-copper(ii)) (DCUCAN)
1058 (JSmol) -176.8 -246.4 28.9 34.5 Dichloro-(beta-thiodiglycol) copper(ii) (CTDGCU)
1059 (JSmol) -203.1 -261.0 30.4 46.9 Aqua-(1,4,7,10-tetrathiacyclododecane)-copper(ii) diperchlorate (CEFXAM)
1060 (JSmol) -84.3 -69.5 21.3 18.6 4,4'-Bipyridylium bis(mu-2-chloro)-tetrachloro-di-copper (BPYCCU)
1061 (JSmol) -219.9 -183.5 20.5 20.6 bis(Methylammonium) tetrachloro-copper(ii) (ZZZPMY13)
1062 (JSmol) -433.5 -389.5 13.4 59.6 bis(beta-Alaninium) tetrachloro-copper(ii) (BEHXIV)
1063 (JSmol) -445.1 -332.8 35.7 38.4 Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)
1064 (JSmol) -438.0 -417.8 33.4 67.3 (15-Crown-5)-diaqua-cobalt tetrachloro-copper(ii) (JUSGAF)
1065 (JSmol) -210.4 -240.8 17.9 18.8 Copper trihydroxide nitrate (Cu2(OH)3(NO3)) (ICSD 201478)
1066 (JSmol) -255.4 -270.4 30.7 22.5 Malachite (Cu2CO3(OH)2)
1067 (JSmol) -221.7 -242.5 -95.6 18.5 68.2 Copper oxide sulfate (CuO CuSO4) (ICSD 61513)
1068 (JSmol) -201.2 -217.5 13.7 22.1 Atacamite (Cu2Cl(OH)3)
1069 (JSmol) -75.2 -155.7 41.4 18.5 bis(Trimethylammonium) decachlorotetracopper(ii) (MEAMCU10)
1070 (JSmol) -383.5 -386.3 17.7 18.0 Azurite ((CuO)3(CO2)2(H2O))
1071 (JSmol) -280.8 -.- 57.1 -.- Brochantite (Cu4(SO4)(OH)6)
1190 (JSmol) -25.0 -21.0 -20.5 19.1 8.3 Copper(i) bromide (CuBr)
1191 (JSmol) -83.0 -117.1 34.4 61.8 Copper(i) diammine bromide (Cu(NH3)2Br) (ICSD 170947)
1192 (JSmol) -227.1 -.- 20.0 -.- Trans Cu DiGly (IWUBEH)
1193 (JSmol) -51.0 -23.6 11.4 6.7 tetrakis((mu-3-Bromo)-triethylamino-copper) (DEWKEV)
1219 (JSmol) -339.7 -317.5 32.1 40.9 Copper(II) bromide, tetrahydrate (CuBr2 4(H2O)) (ICSD 67555)
1220 (JSmol) -424.4 -443.3 2.9 36.2 Copper(II) hexaquo bromate (Cu(H2O)6 BrO3) (ICSD 1402205)
1221 (JSmol) -25.0 -44.5 -48.5 57.4 38.4 Copper(ii) bromide (CuBr2) (ICSD 409450)
1222 (JSmol) -46.0 -45.2 43.3 37.7 Dibromo-(2-(2-aminoethyl)pyridine) copper(ii) (BAEPYC)
1223 (JSmol) -95.7 -41.0 11.8 15.0 Dibromo-(N,N,N',N'-tetramethylethylenediamine) copper(ii) (BTMECU)
1224 (JSmol) -48.3 -29.2 13.7 14.8 bis(mu-2-Bromo)-bis(bromopyridine-copper(ii)) (BPYRCU)
1247 (JSmol) -60.0 -58.6 31.3 44.6 bis(Pyridinium) tetrabromo-copper(ii) (BACHIX)
1254 (JSmol) -189.4 -152.1 9.7 10.6 tris(Tetramethylammonium) (mu-2-bromo)-bis(dibromo-copper(i)) (CUPHEA)
1257 (JSmol) -145.2 -331.7 30.1 52.7 Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN)
1282 (JSmol) -479.1 -416.9 15.4 22.6 bis((18-Crown-6)-rubidium) bis(mu-2-chloro)-tetrachloro-di-copper (JUMJEG)
1683 (JSmol) -16.2 -1.9 -55.4 18.4 53.1 Copper(i) iodide (CuI)
1685 (JSmol) -87.5 -2.8 26.0 28.1 Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ)
1688 (JSmol) -32.3 -16.0 47.2 71.3 Iodo-(1,4,7-trithiacyclononane-S,S',S'')-copper(i) (FITDUH)
1700 (JSmol) -50.3 -15.4 10.7 18.7 bis(mu-2-Iodo)-bis(bis(tetrahydrothiophene)-copper(ii)) (FUHCEQ)
1760 (JSmol) 30.5 5.6 12.6 20.8 bis(Dipyridiniomethane) bis(mu-2-iodo)-tetra-iodo-di-copper(i) (DEHKEG)
1779 (JSmol) -116.7 -154.8 37.7 31.8 Copper(ii) tetrammine duo-diiodide (Cu(NH3)4I2) (ICSD 4072)
1880 (JSmol) -703.7 -925.6 17.3 19.5 bis(15-Crown-5)-barium tetrachloro-copper (HEPWOO)
2091 (JSmol) -264.1 -270.1 -172.8 28.0 65.7 Copper(ii) tungstate (CuWO4) (ICSD 84558)
2375 (JSmol) -4391.1 -.- 34.6 -.- Boleite (KPb26Ag9Cu24Cl62(OH)48)