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)