(Home - PM7 - Accuracy - Manual)
| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
|
| LiH | Lithium hydride | 5.70 | -3.71 | -2.58 | a |
| BH | Borane(1) | 1.27 | 0.32 | -0.69 | b |
| B4H10 | Tetraborane(10) | 0.56 | 0.40 | 0.71 | c |
| B10H14 | Decaborane(14) | 3.34 | 1.91 | 1.12 | a |
| LiCH3 | Methyl lithium | 5.71 | -0.29 | -0.04 | d |
| LiC2H | Lithium acetylide | 6.08 | 0.01 | 0.34 | d |
| LiC2H3 | LiCH=CH2 | 5.98 | -0.47 | -0.11 | d |
| LiC2H5 | Ethyl lithium | 5.71 | -0.23 | 0.02 | d |
| B4C2H6 | C2B4H6 | 1.50 | 0.98 | -0.06 | e |
| C3H4 | Cyclopropene | 0.45 | -0.28 | -0.27 | f |
| C3H4 | Propyne | 0.78 | 0.35 | 0.44 | f |
| C3H6 | Propene | 0.37 | 0.21 | 0.26 | f |
| C3H8 | Propane | 0.08 | -0.03 | -0.02 | f |
| LiC3H7 | Isopropyl lithium | 5.92 | -0.60 | -0.31 | d |
| C4H6 | Bicyclobutane | 0.68 | -0.37 | -0.35 | f |
| C4H6 | Cyclobutene | 0.13 | 0.29 | 0.25 | f |
| LiC4H9 | t-Butyl lithium | 6.33 | -1.00 | -0.69 | d |
| B2C4H6 | C4B2H6 | 2.26 | -1.58 | -1.60 | g |
| C5H6 | Cyclopentadiene | 0.42 | 0.38 | 0.30 | f |
| C5H8 | Cyclopentene | 0.20 | 0.26 | 0.22 | f |
| BeC5H6 | Cyclopentadienylberyllium hydride | 2.08 | -1.46 | -1.63 | h |
| C6H6 | Fulvene | 0.42 | 0.15 | -0.15 | i |
| LiC6H5 | Phenyl lithium | 6.29 | 0.20 | 0.68 | d |
| C7H8 | Toluene | 0.36 | 0.28 | 0.33 | f |
| NH3 | Ammonia | 1.47 | 0.71 | 0.78 | f |
| LiNH2 | LiNH2 | 4.86 | 0.20 | -0.23 | d |
| CNH | Hydrogen cyanide | 2.98 | -0.21 | -0.34 | f |
| CNH5 | Methylamine | 1.31 | 0.70 | 0.72 | f |
| LiCN | Lithium isocyanide | 9.28 | -1.66 | -1.43 | d |
| C2NH3 | Acetonitrile | 3.92 | 0.01 | -0.09 | f |
| C2NH3 | Methyl isocyanide | 3.85 | -1.03 | -0.52 | f |
| C2NH5 | Ethyleneimine (Azirane) | 1.90 | 0.33 | 0.26 | f |
| C2NH7 | Dimethylamine | 1.03 | 0.84 | 0.81 | f |
| C2NH7 | Ethylamine | 1.22 | 0.82 | 0.83 | f |
| C3NH | CH.C.CN | 3.72 | 0.01 | -0.20 | f |
| C3NH3 | Acrylonitrile | 3.87 | -0.07 | -0.24 | f |
| C3NH9 | Trimethylamine | 0.61 | 1.14 | 1.06 | f |
| BC3NH12 | Trimethyamine-Borane adduct | 4.84 | 0.48 | 1.01 | j |
| C4NH5 | Pyrrole | 1.74 | 0.52 | 0.43 | k |
| C5NH5 | Pyridine | 2.22 | 0.16 | 0.13 | l |
| C6NH7 | Aniline | 1.53 | 0.28 | 0.23 | f |
| CN2H2 | Diazomethane | 1.50 | 0.11 | 0.13 | f |
| CN2H2 | N=N-CH2- | 1.59 | 0.44 | 0.39 | f |
| CN2H6 | Methylhydrazine | 1.66 | -0.88 | -0.84 | m |
| CN3H3 | Methyl Azide | 2.17 | 1.02 | 1.04 | f |
| H2O | Water | 1.85 | 0.28 | 0.22 | f |
| LiHO | Lithium hydroxide | 4.53 | 0.12 | 0.29 | d |
| CO | Carbon monoxide | 0.11 | 0.64 | 0.06 | f |
| CH2O | Formaldehyde | 2.33 | 0.34 | 0.49 | f |
| CH4O | Methanol | 1.70 | 0.24 | 0.35 | f |
| BCH3O | BH3CO | 1.80 | 0.01 | 0.55 | n |
| C2H2O | Ketene | 1.42 | -0.61 | -0.54 | f |
| C2H4O | Acetaldehyde | 2.69 | 0.39 | 0.52 | f |
| C2H4O | Ethylene oxide | 1.89 | -0.02 | 0.40 | f |
| C2H6O | Dimethyl ether | 1.30 | 0.32 | 0.53 | f |
| C2H6O | Ethanol | 1.69 | 0.12 | 0.22 | f |
| C3H2O | Propynal | 2.47 | 0.48 | 0.67 | f |
| C3H4O | Acrolein | 3.12 | -0.42 | -0.24 | f |
| C3H6O | Acetone | 2.88 | 0.48 | 0.64 | f |
| C4H4O | Furan | 0.66 | -0.53 | -0.28 | f |
| C4H10O | Diethyl ether | 1.15 | 0.14 | 0.31 | f |
| C6H6O | Phenol | 1.45 | -0.14 | -0.09 | f |
| C7H8O | Anisole | 1.38 | 0.07 | 0.24 | f |
| C3NH7O | Dimethylformamide | 3.82 | 0.58 | 0.69 | f |
| N2O | Nitrous oxide | 0.17 | 0.35 | 0.28 | f |
| CH2O2 | Formic acid | 1.41 | -0.02 | 0.03 | f |
| C2H4O2 | Acetic acid | 1.74 | 0.25 | 0.33 | f |
| C2H4O2 | Methyl formate | 1.77 | -0.11 | -0.06 | f |
| C3H6O2 | Methyl acetate | 1.72 | 0.25 | 0.26 | f |
| C3H6O2 | Propionic acid | 1.75 | 0.09 | 0.22 | f |
| NHO2 | Nitrous acid, cis | 1.42 | 0.24 | 0.28 | o |
| NHO2 | Nitrous acid, trans | 1.86 | -0.32 | -0.04 | o |
| O3 | Ozone | 0.53 | 1.87 | 1.08 | f |
| NHO3 | Nitric acid | 2.17 | -0.27 | -0.29 | f |
| HF | Hydrogen fluoride | 1.83 | -0.38 | -0.39 | p |
| LiF | Lithium fluoride | 6.28 | -0.11 | -1.00 | q |
| BF | BF | 0.50 | 2.00 | -0.18 | a |
| BH2F | BH2F | 0.80 | 0.69 | 0.52 | r |
| CH3F | Fluoromethane | 1.86 | -0.06 | -0.21 | s |
| C2HF | Fluoroacetylene | 0.70 | -0.03 | -0.18 | t |
| C2H3F | Fluoroethylene | 1.43 | 0.06 | -0.03 | u |
| C2H5F | Fluoroethane | 1.96 | -0.04 | -0.14 | u |
| C6H5F | Fluorobenzene | 1.66 | 0.03 | -0.03 | u |
| CNF | Cyanogen fluoride | 2.17 | -0.28 | -0.25 | t |
| HOF | Hypofluorous acid | 2.23 | -0.75 | -0.60 | v |
| CHOF | HCOF | 2.02 | 0.57 | 0.59 | u |
| NOF | Nitrosyl fluoride | 1.81 | -0.64 | -0.68 | u |
| NO2F | Fluorine nitrite | 0.47 | -0.24 | 0.00 | a |
| BHF2 | BHF2 | 0.90 | 0.73 | 0.93 | r |
| CH2F2 | Difluoromethane | 1.96 | 0.23 | 0.05 | u |
| BCH3F2 | Methyldifluoroborane | 1.60 | 0.37 | 0.64 | a |
| C2H4F2 | 1,1-Difluoroethane | 2.30 | 0.23 | 0.14 | u |
| N2F2 | cis-Difluorodiazene | 0.16 | 0.77 | 0.91 | a |
| OF2 | Difluorine oxide | 0.30 | -0.16 | 0.31 | u |
| COF2 | Carbonyl fluoride | 0.95 | -0.20 | -0.08 | a |
| BCH3OF2 | Methoxydifluoroborane | 2.62 | -0.03 | 0.26 | a |
| CHF3 | Trifluoromethane | 1.65 | 0.52 | 0.32 | s |
| C2HF3 | Trifluoroethylene | 1.30 | 0.05 | -0.10 | w |
| C2H3F3 | 1,1,1-Trifluoroethane | 2.32 | 0.55 | 0.48 | u |
| NF3 | Nitrogen trifluoride | 0.24 | 0.21 | 0.44 | u |
| C2NF3 | Trifluoroacetonitrile | 1.26 | -0.69 | -0.67 | x |
| C2HO2F3 | Trifluoroacetic acid | 2.28 | -0.13 | -0.33 | u |
| NaH | Sodium hydride | 7.00 | -3.26 | -1.57 | f |
| NaLi | Sodium lithium | 0.50 | -0.50 | -0.50 | u |
| NaF | Sodium fluoride | 8.12 | -0.35 | 0.37 | q |
| AlF | Aluminum fluoride | 1.53 | 0.20 | 0.33 | y |
| SiC2H6 | Vinylsilane | 0.66 | -0.03 | 0.02 | f |
| SiC2H8 | Dimethylsilane | 0.75 | 0.06 | -0.04 | f |
| SiC2H8 | Ethylsilane | 0.81 | 0.02 | -0.17 | a |
| SiC3H10 | Trimethylsilane | 0.53 | 0.18 | -0.01 | f |
| SiH2F2 | Difluorosilane | 1.54 | 0.57 | -0.15 | f |
| SiHF3 | Trifluorosilane | 1.27 | 0.46 | -0.37 | f |
| Si2C6NH19 | Hexamethyldisilazane | 0.37 | -0.17 | 0.07 | f |
| PH3 | Phosphine | 0.58 | 1.66 | 1.49 | f |
| CPH | Methinophosphide | 0.39 | 1.25 | 0.09 | z |
| CPH5 | Methylphosphine | 1.10 | 1.65 | 0.75 | u |
| C2PH7 | Dimethylphosphine | 1.23 | 1.85 | 0.49 | u |
| C3PH9 | Trimethylphosphine | 1.19 | 1.83 | 0.28 | u |
| PN | Phosphorus nitride | 1.88 | -0.13 | 0.77 | z |
| CPH2F | CH2=P-F | 1.35 | 1.72 | 0.06 | aa |
| PF3 | Phosphorus trifluoride | 1.03 | -0.23 | 0.76 | f |
| POF3 | Phosphorus oxyfluoride | 1.76 | -1.18 | -0.15 | f |
| P2H4 | P2H4 | 0.92 | -0.83 | -0.87 | bb |
| H2S | Hydrogen sulfide (H2S) | 0.97 | 0.82 | 0.46 | a |
| CS | Carbon sulfide | 0.68 | -0.49 | 0.32 | a |
| CH2S | Thioformaldehyde | 1.65 | -0.18 | -0.24 | u |
| CH4S | Thiomethanol | 1.52 | 0.41 | 0.26 | a |
| C2H6S | Dimethyl thioether | 1.50 | 0.34 | 0.32 | u |
| C2H6S | Thioethanol | 1.52 | 0.44 | 0.29 | a |
| C4H4S | Thiophene | 0.53 | -0.17 | -0.04 | a |
| C2NH3S | Methyl isothiocyanate | 4.03 | 0.70 | 0.45 | u |
| CSO | Carbon oxysulfide | 0.71 | -0.64 | -0.21 | u |
| C2H6SO | Dimethyl sulfoxide | 3.96 | 0.65 | 0.75 | a |
| SO2 | Sulfur dioxide | 1.58 | 0.94 | 0.41 | a |
| SF2 | Sulfur difluoride | 1.05 | 0.75 | 0.52 | z |
| SiCH6S | CH3-S-SiH3 | 1.38 | 2.67 | 0.96 | cc |
| C2H6S2 | 2,3-Dithiabutane | 1.98 | 0.33 | 0.24 | a |
| HCl | Hydrogen chloride | 1.12 | 0.63 | 0.40 | dd |
| LiCl | Lithium chloride | 7.09 | 1.35 | 0.96 | q |
| BH2Cl | BH2Cl | 0.70 | 0.78 | 0.48 | r |
| CH3Cl | Methyl chloride | 1.89 | 0.20 | 0.03 | z |
| C2HCl | Chloroacetylene | 0.44 | 0.16 | -0.23 | ee |
| BC2H6Cl | Dimethylchloroborane | 0.86 | 1.01 | 1.23 | a |
| CNCl | Cyanogen chloride | 2.80 | -0.43 | -0.24 | z |
| ClO | Chlorine oxide | 1.24 | 1.17 | 1.72 | a |
| NClO | Nitrosyl chloride | 1.86 | 0.05 | -0.54 | z |
| ClF | Chlorine fluoride | 0.88 | -0.70 | -0.80 | ff |
| NaCl | Sodium chloride | 8.97 | 0.49 | -2.34 | q |
| BHCl2 | BHCl2 | 0.50 | 0.64 | 0.63 | r |
| BCH3Cl2 | Methyldichloroborane | 1.45 | 0.32 | 0.41 | a |
| BCH3Cl2O | Methoxydichloroborane | 2.35 | 0.28 | 0.33 | a |
| SiH2Cl2 | Dichlorosilane | 1.18 | 0.51 | -0.03 | f |
| SCl2 | Sulfur dichloride | 0.36 | 0.86 | 0.36 | a |
| SiHCl3 | Trichlorosilane | 0.86 | 0.16 | -0.24 | f |
| KF | Potassium fluoride | 8.56 | 0.18 | -0.82 | q |
| KCl | Potassium chloride | 10.24 | 0.47 | 0.28 | q |
| CaF | Calcium monofluoride | 3.07 | 2.16 | 0.86 | gg |
| CaCl | Calcium monochloride | 4.27 | 3.16 | 0.89 | gg |
| ScF | Scandium fluoride | 2.59 | -0.42 | -1.51 | hh |
| ScF | Scandium(I) fluoride | 2.51 | 1.21 | -1.21 | r |
| ScOF | Scandium(III) oxide fluoride | 6.36 | -2.53 | 0.11 | r |
| ScCl | Scandium(I) chloride | 3.30 | 1.57 | -1.85 | r |
| ScClO | Scandium(III) oxide chloride | 6.22 | -2.64 | 0.02 | r |
| TiF | Titanium(I) fluoride | 2.69 | 0.31 | 0.14 | r |
| TiOF2 | Titanium(IV) oxide difluoride | 3.28 | -0.58 | -1.33 | r |
| TiCl | Titanium(I) chloride | 4.25 | -3.50 | -3.80 | r |
| TiCl2O | Titanium(IV) oxide dichloride | 2.98 | 1.39 | -0.10 | r |
| VF | Vanadium(I) fluoride | 4.00 | -0.87 | -0.33 | r |
| VO2F | Vanadium(V) fluoride dioxide | 3.51 | -2.42 | 0.68 | r |
| VCl | Vanadium(I) chloride | 4.82 | 0.16 | -1.22 | r |
| VClO2 | Vanadium(V) chloride dioxide | 3.38 | -2.09 | 0.08 | r |
| CrF | Chromium(I) fluoride | 3.71 | -0.22 | -1.09 | r |
| CrO2F2 | Chromium(VI) difluoride dioxide | 0.02 | 0.50 | 1.80 | r |
| CrCl | Chromium(I) chloride | 4.55 | -3.08 | 9.56 | r |
| CrCl2O2 | Chromium(VI) dichloride dioxide | 0.76 | 1.25 | 1.48 | r |
| MnN | Manganese(III) nitride | 2.61 | 0.18 | 1.37 | r |
| MnO | Manganese(II) oxide | 3.82 | -0.65 | -0.02 | r |
| MnF | Manganese(I) fluoride | 4.38 | -2.29 | -0.15 | r |
| MnP | Manganese(III) phosphide | 2.54 | -0.91 | 0.16 | r |
| MnS | Manganese(II) sulfide | 4.22 | 1.05 | -2.65 | r |
| MnCl | Manganese(I) chloride | 4.56 | -3.18 | -0.97 | r |
| FeCH3 | Fe-CH3 | 0.90 | 1.45 | 0.18 | ii |
| FeO2 | FeO2 5B2 | 3.40 | -1.94 | -1.30 | jj |
| FeC7H6O3 | Fe(CO)3(C4H6) | 2.10 | -0.86 | 1.85 | a |
| FeC6H4O4 | Fe(CO)4(C2H4) | 1.50 | -0.16 | 1.75 | a |
| FeC6NH3O4 | Fe(CO)4(Acetonitrile) | 5.00 | 1.92 | 0.13 | a |
| FeF | Iron(I) fluoride | 4.19 | -1.81 | -0.61 | r |
| FeO2F2 | Iron(VI) difluoride dioxide | 1.60 | -0.84 | 0.39 | r |
| FeC10PH15O4 | Fe(CO)4(PEt3) | 5.20 | 1.14 | -3.64 | a |
| FeCl | Iron(I) chloride | 4.51 | 0.06 | -3.82 | r |
| FeCl2O2 | Iron(VI) dichloride dioxide | 0.22 | 0.57 | 2.48 | r |
| CoOF | Cobalt(III) oxide fluoride | 0.16 | 0.59 | 0.18 | r |
| CoClO | Cobalt(III) oxide chloride | 0.93 | -0.35 | -0.12 | r |
| NiO | Nickel monoxide | 4.00 | 3.90 | 5.37 | hh |
| NiH6O4 | cis-Ni(II)(OH)2.(H2O)2 | 3.50 | -2.84 | -1.78 | r |
| NiF | Nickel(I) fluoride | 4.49 | -0.62 | -1.21 | r |
| NiCH3F | Methyl nickel(II) fluoride | 3.59 | -0.90 | -0.55 | r |
| NiOF2 | Nickel(IV) oxide difluoride | 1.67 | -0.18 | 0.91 | r |
| NiH4O2F2 | cis-Ni(II)F2.(H2O)2 | 6.48 | 0.41 | -1.00 | r |
| NiCl | Nickel(I) chloride | 4.39 | -0.45 | -1.11 | r |
| NiCH3Cl | Methyl nickel(II) chloride | 4.39 | -0.23 | -0.54 | r |
| NiCl2O | Nickel(IV) oxide dichloride | 1.40 | 0.01 | -0.51 | r |
| NiH4Cl2O2 | cis-Ni(II)Cl2.(H2O)2 | 6.70 | -4.72 | -3.07 | r |
| CuF | Copper fluoride | 4.06 | 2.22 | -0.15 | r |
| CuF | Copper(I) fluoride | 4.75 | 1.53 | -0.84 | r |
| CuOF | Copper(III) oxide fluoride | 0.16 | 3.04 | 0.01 | r |
| CuCl | Copper chloride | 5.19 | 1.53 | -1.04 | r |
| CuCl | Copper(I) chloride | 4.48 | 2.24 | -0.33 | r |
| CuClO | Copper(III) oxide chloride | 1.06 | 1.27 | 1.07 | r |
| ZnC2H6 | Dimethyl zinc | 0.40 | -0.40 | -0.40 | a |
| ZnC4H10 | Diethyl zinc | 0.00 | 0.06 | 0.05 | a |
| ZnC6H14 | Di-n-propyl zinc | 0.10 | -0.01 | -0.03 | a |
| ZnC8H18 | Di-n-butyl zinc | 0.00 | 0.48 | 0.35 | a |
| GaF | Gallium fluoride | 2.50 | 0.40 | 0.20 | kk |
| GeCH6 | Methylgermane | 0.64 | -0.29 | -0.57 | a |
| GeC2H4 | Germylacetylene | 0.14 | 0.75 | 0.78 | a |
| GeC2H8 | Dimethylgermane | 0.62 | -0.27 | -0.49 | a |
| GeC3H10 | Trimethylgermane | 0.67 | -0.40 | -0.55 | a |
| GeCNH3 | Cyanogermane | 3.99 | 0.25 | -0.07 | a |
| GeN3H3 | Germylazide | 2.58 | 2.37 | 1.86 | ll |
| GeO | Germanium oxide | 3.28 | 0.83 | -0.18 | a |
| GeC4H12O | Methoxytrimethylgermane | 1.73 | 0.28 | 0.30 | a |
| GeC4H12O2 | Dimethoxydimethylgermane | 1.73 | -0.77 | -1.02 | a |
| GeC4H12O3 | Trimethoxymethylgermane | 1.91 | -0.52 | -0.35 | a |
| GeH3F | Fluorogermane | 2.30 | 1.41 | 1.07 | mm |
| GeF2 | Germanium difluoride | 2.61 | 0.26 | 0.66 | a |
| GeCH3F3 | Methyltrifluorogermane | 3.80 | -0.74 | 0.55 | a |
| GeS | Germanium sulfide | 2.00 | 2.11 | 0.63 | kk |
| GeH3Cl | Chlorogermane | 2.10 | 1.16 | 0.84 | kk |
| GeC3H9Cl | Trimethylchlorogermane | 2.78 | 0.45 | 0.87 | a |
| GeC2H6Cl2 | Dimethylgermanium dichloride | 3.14 | 0.73 | 0.83 | a |
| GeCH3Cl3 | Trichloromethylgermane | 2.70 | 0.93 | 0.62 | a |
| AsH3 | Arsine | 0.20 | 0.93 | 0.54 | f |
| C3AsH9 | Trimethylarsine | 1.10 | 0.11 | -0.33 | a |
| C2AsH6Cl | Dimethylarsenic chloride | 3.06 | 0.27 | 0.41 | a |
| CAsH3Cl2 | Methylarsenic dichloride | 2.80 | 0.44 | 0.58 | a |
| AsCl3 | Arsenic trichloride | 2.10 | -0.42 | -0.02 | a |
| HSe | Selenyl radical | 0.48 | 0.60 | 0.53 | a |
| H2Se | Hydrogen selenide | 0.24 | 1.26 | 1.08 | a |
| C2H6Se | Dimethylselenium | 1.41 | -0.54 | -0.08 | a |
| C4H4Se | Selenophene | 0.37 | -0.24 | 0.01 | a |
| C4H8Se | Tetrahydroselenophene | 1.93 | -0.50 | -0.05 | a |
| SeO2 | Selenium dioxide | 2.70 | 2.80 | 1.77 | kk |
| SeF | Selenium fluoride | 1.52 | 1.15 | -0.16 | a |
| CSeS | Thiocarbonyl selenide | 0.03 | 0.52 | 1.27 | a |
| GeSe | Germanium selenide | 1.65 | -0.55 | -0.80 | a |
| HBr | Hydrogen bromide | 0.83 | 0.81 | 0.33 | f |
| LiBr | Lithium bromide | 7.23 | 1.55 | 0.73 | q |
| CH3Br | Bromomethane | 1.82 | -0.03 | -0.24 | f |
| C2HBr | Bromoacetylene | 0.00 | 0.47 | 0.13 | ee |
| C2H3Br | Bromoethylene | 1.42 | 0.27 | 0.09 | ff |
| C2H5Br | Bromoethane | 2.03 | 0.18 | 0.05 | f |
| C3H7Br | 1-Bromopropane | 2.18 | 0.11 | -0.05 | f |
| C6H5Br | Bromobenzene | 1.70 | 0.24 | 0.08 | f |
| BrO | Bromine oxide | 1.61 | -0.34 | 0.34 | nn |
| C2H3BrO | Acetyl bromide | 2.43 | 1.04 | 0.93 | ff |
| BrF | Bromine fluoride | 1.42 | -0.28 | -0.62 | ff |
| CBrF3 | Bromotrifluoromethane | 0.65 | 0.17 | 0.34 | oo |
| NaBr | Sodium bromide | 9.09 | -0.05 | -1.42 | q |
| BrCl | Bromine chloride | 0.52 | 0.28 | 0.08 | pp |
| KBr | Potassium bromide | 10.60 | -0.29 | 0.28 | q |
| CaBr | Calcium monobromide | 4.36 | 3.22 | 0.15 | gg |
| ScBr | Scandium(I) bromide | 3.11 | -0.27 | -1.65 | r |
| ScBrO | Scandium(III) oxide bromide | 5.89 | -1.30 | -0.11 | r |
| TiBr | Titanium(I) bromide | 3.50 | -1.61 | -1.18 | r |
| VBr | Vanadium(I) bromide | 5.02 | -3.68 | 0.33 | r |
| VBrO2 | Vanadium(V) bromide dioxide | 3.29 | -1.50 | -0.75 | r |
| CrBr | Chromium(I) bromide | 4.41 | -1.78 | -3.49 | r |
| MnBr | Manganese(I) bromide | 4.29 | -2.55 | 3.43 | r |
| FeBr | Iron(I) bromide | 4.18 | 0.74 | -0.87 | r |
| CoBr | Cobalt(I) bromide | 3.65 | -3.09 | -2.88 | r |
| CoBrO | Cobalt(III) oxide bromide | 1.81 | -1.15 | 1.62 | r |
| NiBr | Nickel(I) bromide | 3.90 | -0.80 | -1.48 | r |
| NiCH3Br | Methyl nickel(II) bromide | 3.24 | -0.43 | 0.12 | r |
| CuBr | Copper(I) bromide | 4.23 | 2.42 | -0.96 | r |
| CuBrO | Copper(III) oxide bromide | 1.81 | 0.57 | 2.83 | r |
| GeH3Br | Bromogermane | 1.70 | 1.68 | 0.83 | kk |
| GeC3H9Br | Trimethylbromogermane | 2.84 | 0.61 | 0.50 | a |
| CH2Br2 | Dibromomethane | 1.43 | 0.23 | -0.01 | ff |
| CBr2F2 | Difluorodibromomethane | 0.66 | 0.01 | -0.03 | ff |
| SiH2Br2 | Dibromosilane | 1.43 | -0.37 | -0.29 | ff |
| TiBr2O | Titanium(IV) oxide dibromide | 2.86 | 1.82 | -0.46 | r |
| CrBr2O2 | Chromium(VI) dibromide dioxide | 1.39 | 1.75 | -0.06 | r |
| MnBr2O | Manganese(IV) oxide dibromide | 0.51 | 0.01 | 0.15 | r |
| FeBr2O2 | Iron(VI) dibromide dioxide | 2.52 | 1.65 | -0.65 | r |
| NiBr2O | Nickel(IV) oxide dibromide | 1.64 | -1.36 | -0.50 | r |
| CHBr3 | Bromoform | 0.99 | 0.22 | 0.01 | ff |
| GeC2H3Br3 | Tribromovinylgermane | 2.47 | 1.23 | 0.27 | a |
| AsBr3 | Arsenic tribromide | 1.66 | -0.70 | -0.36 | a |
| RbF | Rubidium fluoride | 8.51 | 0.25 | 0.67 | q |
| RbCl | Rubidium chloride | 10.48 | 1.51 | 1.37 | q |
| RbBr | Rubidium bromide | 10.86 | 2.54 | 0.94 | q |
| SrO | Strontium oxide | 8.90 | 2.38 | 0.85 | a |
| SrH8O4F2 | cis-Sr(II)(H2O)4.F2 | 1.33 | 0.67 | 1.35 | r |
| SrH8Cl2O4 | cis-Sr(II)(H2O)4.Cl2 | 5.00 | 0.87 | -1.89 | r |
| SrH8Br2O4 | cis-Sr(II)(H2O)4.Br2 | 5.40 | -2.00 | -2.66 | r |
| YO | Yttrium(II) oxide | 4.27 | 3.52 | 2.06 | r |
| YF | Yttrium(I) fluoride | 2.29 | 0.92 | 0.24 | r |
| YOF | Yttrium(III) oxide fluoride | 7.34 | -4.59 | -3.64 | r |
| YS | Yttrium(II) sulfide | 5.68 | 4.94 | 0.94 | r |
| YCl | Yttrium(I) chloride | 2.95 | 2.61 | -0.87 | r |
| YClO | Yttrium(III) oxide chloride | 7.15 | -5.48 | -3.54 | r |
| YBr | Yttrium(I) bromide | 2.68 | 1.57 | -0.94 | r |
| ZrF | Zirconium(I) fluoride | 2.27 | 3.04 | 0.20 | r |
| ZrOF2 | Zirconium(IV) oxide difluoride | 4.38 | -1.28 | -0.79 | r |
| ZrCl | Zirconium(I) chloride | 3.70 | 2.20 | -1.73 | r |
| ZrCl2O | Zirconium(IV) oxide dichloride | 4.27 | -3.02 | -0.85 | r |
| ZrBr | Zirconium(I) bromide | 3.59 | 3.12 | -1.09 | r |
| ZrBr2O | Zirconium(IV) oxide dibromide | 4.09 | -2.80 | -1.08 | r |
| NbO | Niobium(I) oxide | 2.93 | 0.19 | 1.18 | r |
| NbC6H15O4 | Niobium(V) tri-ethoxide oxide | 0.20 | 1.27 | 1.59 | r |
| NbOF | Niobium(III) oxide fluoride | 3.44 | 0.32 | 1.40 | r |
| NbOF3 | Niobium(V) oxide trifluoride | 0.77 | 0.17 | 0.79 | r |
| NbS | Niobium(II) sulfide | 4.09 | -1.62 | -0.42 | r |
| NbClO | Niobium(III) oxide chloride | 4.32 | -0.75 | 0.09 | r |
| NbCl3O | Niobium(V) oxide trichloride | 0.87 | 0.36 | 0.73 | r |
| NbBr3O | Niobium(V) oxide tribromide | 1.17 | 0.67 | 0.35 | r |
| MoO2F2 | Molybdenum(VI) difluoride dioxide | 0.44 | 1.53 | 1.00 | r |
| MoCl | Molybdenum(I) chloride | 3.91 | 0.73 | 1.08 | r |
| MoCl2O2 | Molybdenum(VI) dichloride dioxide | 0.86 | 1.36 | 1.00 | r |
| MoBr | Molybdenum(I) bromide | 4.22 | -0.16 | -0.51 | r |
| MoBr2O2 | Molybdenum(VI) dibromide dioxide | 1.43 | 1.63 | 1.25 | r |
| TcC11H11 | Tc(Cp)(C6H6) | 0.26 | 0.94 | 1.15 | r |
| TcC8H5O3 | Tc(Cp)(CO)3 | 3.89 | -2.97 | -3.17 | r |
| TcOF | Technetium(III) oxide fluoride | 1.04 | 1.68 | 1.17 | r |
| TcC5O5F | Tc(CO)5F | 2.80 | 0.34 | 1.25 | r |
| TcCl | Technetium(I) chloride | 5.27 | 2.17 | -1.87 | r |
| TcC5ClO5 | Tc(CO)5Cl | 3.50 | 1.95 | 1.88 | r |
| TcCl3 | Technetium(III) trichloride | 0.22 | 1.41 | 0.35 | r |
| TcBr | Technetium(I) bromide | 5.23 | 1.75 | -1.98 | r |
| TcBrO | Technetium(III) oxide bromide | 1.85 | -0.17 | -0.12 | r |
| TcC5BrO5 | Tc(CO)5Br | 3.27 | 2.59 | 2.31 | r |
| RuC6H4O4 | Ethylene ruthenium tetracarbonyl | 1.63 | 0.33 | -0.28 | r |
| RuC10N4H10O6 | Ru(C4H4N2COO)2(H2O)2 | 0.12 | -0.08 | -0.10 | r |
| RuF | Ruthenium(I) fluoride | 4.14 | 0.77 | -0.94 | r |
| RuOF2 | Ruthenium(IV) oxide difluoride | 1.89 | -0.24 | -1.55 | r |
| RuF3 | Ruthenium(III) trifluoride | 2.02 | 1.04 | 0.15 | r |
| RuC10PH15O4 | Ru(CO)4(PEt3) | 6.04 | -1.76 | -0.58 | r |
| RuCl | Ruthenium(I) chloride | 4.39 | -1.29 | -3.54 | r |
| RuCl2O | Ruthenium(IV) oxide dichloride | 0.78 | 0.25 | -0.35 | r |
| RuBr | Ruthenium(I) bromide | 4.18 | -3.08 | -2.68 | r |
| RuBr2O | Ruthenium(IV) oxide dibromide | 0.10 | 0.49 | 0.76 | r |
| RhO | Rhodium(II) oxide | 3.77 | -0.38 | 1.31 | r |
| RhF | Rhodium(I) fluoride | 4.00 | 0.90 | -1.39 | r |
| RhS | Rhodium sulfide | 3.05 | 7.52 | 2.12 | r |
| RhCl | Rhodium(i) chloride | 4.13 | -0.77 | -0.94 | r |
| RhBr | Rhodium(I) bromide | 3.96 | -0.74 | -1.78 | r |
| PdC2H6O | Methyl methoxy palladium(II) | 1.68 | 1.06 | 0.94 | r |
| PdCH3F | Methyl palladium fluoride | 4.63 | -0.74 | -1.22 | r |
| PdCH3Cl | Methyl palladium chloride | 6.16 | 0.19 | -1.50 | r |
| PdCl2 | Palladium(II) dichloride | 3.66 | -3.64 | 1.02 | r |
| PdC4N2H6Cl2 | PdCl2(MeCN)2 | 11.32 | 0.72 | 1.70 | r |
| PdC8H20S2Cl2 | trans-Pd(Cl)2(SEt2)2 | 1.65 | -0.03 | 0.85 | r |
| PdBr2 | Palladium(II) dibromide | 3.03 | -3.03 | 0.23 | r |
| AgCN | Silver cyanide | 7.36 | 0.48 | -0.36 | hh |
| AgF | Silver(I) fluoride | 5.91 | 0.70 | 0.98 | r |
| AgCl | Silver(I) chloride | 6.12 | -0.02 | 0.43 | r |
| AgBr | Silver bromide | 5.82 | -0.61 | -1.37 | r |
| CdCH3F | Methyl cadmium fluoride | 3.20 | 1.53 | 0.42 | r |
| CdCH3Cl | Methyl cadmium chloride | 3.40 | 0.33 | -0.43 | r |
| InF | Indium fluoride | 3.40 | 3.60 | -0.10 | kk |
| InCH3SF2 | InF2(CH3S) | 4.00 | -0.86 | -0.84 | r |
| InCl | Indium chloride | 3.80 | 4.38 | 0.46 | kk |
| SnC2H8 | Dimethylstannane | 0.78 | -0.07 | 0.11 | |
| SnC3H10 | Trimethyltin hydride | 0.67 | -0.07 | -0.07 | |
| SnC9H14 | Phenyltrimethylstannane | 0.51 | 0.49 | 0.07 | rr |
| SnO | Tin oxide | 4.30 | -1.32 | -1.32 | kk |
| SnC2H6F2 | Dimethyltin difluoride | 4.50 | -0.47 | 0.13 | r |
| SnS | Tin sulfide | 3.20 | 1.76 | 0.48 | kk |
| SnC3H9Cl | Trimethyltin chloride | 3.50 | 0.57 | 0.59 | ss |
| SnC2H6Cl2 | Dimethyltin dichloride | 4.41 | 0.01 | 0.09 | |
| SnC3H9Br | Trimethyltin bromide | 3.45 | -0.11 | 0.05 | ss |
| SnC2H6Br2 | Dimethyltin dibromide | 3.60 | 0.07 | 0.03 | r |
| SbH3 | Stibine | 0.10 | 0.13 | 0.91 | f |
| C3SbH9 | Trimethyl stibine | 1.00 | -0.43 | -0.39 | r |
| C2SbH6F | Dimethyl antimony fluoride | 2.90 | 1.14 | 0.98 | r |
| C2SbH6Cl | Dimethyl antimony chloride | 3.20 | 0.55 | 0.43 | r |
| C4SbH10Cl | Diethyl antimony chloride | 3.40 | 0.20 | 0.04 | r |
| SnTe | Tin telluride | 2.20 | 3.40 | -0.17 | kk |
| HI | Hydrogen iodide | 0.44 | 1.80 | 0.64 | f |
| LiI | Lithium iodide | 7.43 | 1.27 | 1.88 | q |
| CH3I | Methyl iodide | 1.65 | 0.38 | -0.44 | f |
| C2H5I | Iodoethane | 1.91 | 0.54 | -0.05 | f |
| C3H7I | 1-Iodopropane | 2.04 | 0.53 | -0.16 | f |
| C6H5I | Iodobenzene | 1.70 | 0.56 | -0.08 | f |
| CIF3 | Trifluoroiodomethane | 1.00 | 0.43 | 0.49 | tt |
| NaI | Sodium iodide | 9.21 | 0.88 | 1.18 | q |
| KI | Potassium iodide | 10.82 | 0.51 | 0.39 | q |
| CaI | Calcium monoiodide | 4.60 | 2.44 | -0.06 | gg |
| ScI | Scandium(I) iodide | 3.30 | 1.34 | -3.28 | r |
| ScIO | Scandium(III) oxide iodide | 5.56 | -1.70 | -0.24 | r |
| TiI | Titanium(I) iodide | 4.01 | -1.00 | -3.45 | r |
| VI | Vanadium(I) iodide | 5.20 | -4.98 | 0.93 | r |
| VIO2 | Vanadium(V) iodide dioxide | 3.32 | -0.36 | -2.27 | r |
| CrI | Chromium(I) iodide | 4.37 | 0.20 | 0.00 | r |
| MnI | Manganese(I) iodide | 4.25 | 0.82 | -2.12 | r |
| FeI | Iron(I) iodide | 4.20 | 1.27 | -3.88 | r |
| CoI | Cobalt(I) iodide | 2.32 | -2.09 | -0.74 | r |
| CoIO | Cobalt(III) oxide iodide | 2.37 | -1.99 | 0.67 | r |
| NiI | Nickel(I) iodide | 3.65 | -0.22 | -2.27 | r |
| NiCH3I | Methyl nickel(II) iodide | 3.04 | 4.07 | -0.78 | r |
| CuI | Copper(I) iodide | 3.96 | 2.86 | -0.67 | r |
| CuIO | Copper(III) oxide iodide | 3.04 | 2.19 | 1.72 | r |
| GeH3I | Iodogermane | 1.81 | 2.36 | 0.34 | a |
| IBr | Iodine bromide | 0.74 | 0.02 | -0.02 | pp |
| RbI | Rubidium iodide | 11.48 | -0.84 | 2.73 | q |
| SrI | Strontium iodide | 3.50 | 7.75 | 0.89 | uu |
| YI | Yttrium(I) iodide | 2.82 | 2.62 | -1.40 | r |
| NbI | Niobium(I) iodide | 4.50 | -3.54 | -2.72 | r |
| MoI | Molybdenum(I) iodide | 4.12 | -0.12 | 0.78 | r |
| TcI | Technetium(I) iodide | 5.43 | 1.85 | 0.64 | r |
| TcIO | Technetium(III) oxide iodide | 2.12 | -0.96 | 4.27 | r |
| RuI | Ruthenium(I) iodide | 4.14 | -3.57 | -1.92 | r |
| RuC6H5IO3 | Ru(CO)3(C3H6)I | 5.33 | 1.31 | -0.47 | r |
| RhI | Rhodium(I) iodide | 3.85 | -1.13 | 0.54 | r |
| AgI | Silver(I) iodide | 5.91 | -0.13 | -2.65 | r |
| SnC3H9I | Trimethyltin iodide | 3.37 | 2.30 | 0.29 | ss |
| CH2I2 | Diiodomethane | 1.62 | 0.08 | -0.65 | f |
| TiI2O | Titanium(IV) oxide diiodide | 2.72 | 1.77 | -1.15 | r |
| CrI2O2 | Chromium(VI) diiodide dioxide | 1.93 | 2.32 | -1.69 | r |
| MnI2O | Manganese(IV) oxide diiodide | 0.94 | 1.16 | -0.51 | r |
| SrH8I2O4 | cis-Sr(II)(H2O)4.I2 | 5.40 | 3.84 | -2.16 | r |
| ZrC10H10I2 | Zr(IV)(Cp)2I2 (IDCPZR) | 5.43 | 1.57 | 0.54 | r |
| ZrI2O | Zirconium(IV) oxide diiodide | 3.78 | -3.36 | -2.28 | r |
| MoI2O2 | Molybdenum(VI) dioxide diiodide | 1.92 | 0.52 | 0.54 | r |
| PdI2 | Palladium(II) diiodide | 2.38 | -2.37 | -0.33 | r |
| SnC2H6I2 | Dimethyltin diiodide | 3.35 | 2.50 | 0.27 | r |
| NbI3O | Niobium(V) oxide triiodide | 1.35 | 0.48 | -0.16 | r |
| TcI3 | Technetium(III) triiodide | 1.79 | -0.87 | 2.50 | r |
| CsHO | Cesium hydroxide | 7.10 | 0.94 | 1.29 | vv |
| CsF | Cesium fluoride | 7.85 | 1.75 | 2.82 | q |
| CsH6O3F | Cs(+)(H2O)3.F | 4.90 | -0.24 | -0.75 | r |
| CsCl | Cesium chloride | 10.36 | 1.71 | 1.56 | q |
| CsH6ClO3 | Cs(+)(H2O)3.Cl | 5.80 | 1.19 | -0.74 | r |
| CsBr | Cesium bromide | 10.82 | 1.85 | 0.33 | q |
| CsH6BrO3 | Cs(+)(H2O)3.Br | 5.90 | 1.42 | 0.32 | r |
| CsI | Cesium iodide | 11.69 | 1.78 | -1.86 | q |
| CsH6IO3 | Cs(+)(H2O)3.I | 6.60 | 2.70 | -0.46 | r |
| BaO | Barium oxide | 8.00 | 5.16 | 1.00 | a |
| BaI | Barium monoiodide | 5.97 | 6.97 | -2.15 | ww |
| LaC3H9 | Trimethyl lanthanum | 3.94 | -3.87 | -3.93 | r |
| LaF | Lanthanum(I) fluoride | 2.46 | 6.00 | 0.96 | r |
| LaOF | Lanthanum(III) oxide fluoride | 6.73 | 1.60 | -0.07 | r |
| LaF3 | Lanthanum(III) trifluoride | 1.63 | -0.63 | -0.75 | r |
| LaCl | Lanthanum(I) chloride | 5.54 | 5.52 | -1.22 | r |
| LaClO | Lanthanum(III) oxide chloride | 7.36 | 1.03 | -0.89 | r |
| LaCl3 | Lanthanum(III) trichloride | 1.30 | -1.24 | -1.26 | r |
| LaBr3 | Lanthanum(III) tribromide | 0.75 | -0.70 | -0.71 | r |
| HfOF2 | Hafnium(IV) oxide difluoride | 2.43 | 2.68 | 1.28 | r |
| HfCl2O | Hafnium(IV) oxide dichloride | 1.86 | 2.35 | 0.64 | r |
| HfBr | Hafnium(I) bromide | 1.43 | 2.83 | -0.10 | r |
| HfBr2O | Hafnium(IV) oxide dibromide | 2.51 | 1.39 | -0.11 | r |
| HfI | Hafnium(I) iodide | 3.71 | 1.10 | -1.26 | r |
| HfI2O | Hafnium(IV) oxide diiodide | 2.51 | -2.34 | -0.36 | r |
| TaF | Tantalum(I) fluoride | 1.41 | 1.47 | 1.24 | r |
| TaOF3 | Tantalum(V) oxide trifluoride | 1.25 | -1.20 | -0.84 | r |
| TaCl3O | Tantalum(V) oxide trichloride | 1.11 | -0.38 | -1.01 | r |
| TaBr3O | Tantalum(V) oxide tribromide | 1.37 | 0.00 | -0.74 | r |
| TaI3O | Tantalum(V) oxide triiodide | 1.52 | -0.11 | -1.02 | r |
| WF | Tungsten(I) fluoride | 2.78 | 1.46 | -1.48 | r |
| WO2F2 | Tungsten(VI) difluoride dioxide | 1.12 | -0.84 | -0.07 | r |
| WO2F2 | Tungsten(VI) dioxide difluoride | 1.20 | 0.78 | 0.81 | r |
| WF5 | Tungsten(V) pentafluoride | 2.10 | -0.94 | -1.47 | r |
| WSF3 | Tungsten(VI) sulfide trifluoride | 1.31 | 2.08 | 1.55 | r |
| WCl | Tungsten(I) chloride | 2.99 | -1.87 | 0.32 | r |
| WCl2O2 | Tungsten(VI) dichloride dioxide | 1.87 | -0.69 | 1.05 | r |
| WCl2O2 | Tungsten(VI) dioxide dichloride | 1.92 | -0.75 | 1.02 | r |
| WCl4O | Tungsten(VI) oxide tetrachloride | 0.53 | 0.31 | 1.21 | r |
| WBr | Tungsten(I) bromide | 2.85 | -0.74 | -0.20 | r |
| WBr2O2 | Tungsten(VI) dibromide dioxide | 2.52 | -0.53 | 0.37 | r |
| WBr2O2 | Tungsten(VI) dioxide dibromide | 2.55 | 0.01 | -0.18 | r |
| WI | Tungsten(I) iodide | 2.75 | 3.65 | -1.65 | r |
| WI2O2 | Tungsten(VI) diiodide dioxide | 3.04 | -2.53 | -2.16 | r |
| ReC11H11 | Re(C5H5)(C6H6) | 0.21 | 1.30 | 0.66 | r |
| ReF | Rhenium(I) fluoride | 2.62 | 0.02 | -0.38 | r |
| ReC5O5F | Re(CO)5F | 2.39 | -0.48 | -0.31 | r |
| ReCl | Rhenium(I) chloride | 2.80 | -2.63 | -0.17 | r |
| ReCl3 | Rhenium(III) trichloride | 0.83 | 0.30 | 1.55 | r |
| ReBr | Rhenium(I) bromide | 2.42 | 0.50 | 0.58 | r |
| ReBrO | Rhenium(III) oxide bromide | 1.59 | -0.20 | 1.26 | r |
| ReC5BrO5 | Re(CO)5Br | 3.11 | -1.81 | -0.59 | r |
| ReBr3 | Rhenium(III) tribromide | 0.52 | 1.21 | 1.57 | r |
| ReI | Rhenium(I) iodide | 2.31 | 3.52 | 0.56 | r |
| ReIO | Rhenium(III) oxide iodide | 1.92 | -1.25 | -0.63 | r |
| ReC5IO5 | Re(CO)5I | 3.02 | -0.59 | -0.42 | r |
| ReI3 | Rhenium(III) triiodide | 0.42 | 1.88 | 0.58 | r |
| OsC6H4O4 | Os(CO)4(C2H4) | 1.51 | 0.63 | 0.10 | r |
| OsOF2 | Osmium(IV) oxide difluoride | 0.49 | 0.74 | 1.30 | r |
| OsC10PH15O4 | Os(CO)4(PEt3) | 6.51 | -0.20 | -1.54 | r |
| OsCl2O | Osmium(IV) oxide dichloride | 0.35 | -0.21 | 1.17 | r |
| OsBr2O | Osmium(IV) oxide dibromide | 0.89 | -0.36 | 0.01 | r |
| OsC6H5IO3 | Os(CO)3(C3H5)I | 5.34 | 3.51 | 0.09 | r |
| OsI2O | Osmium(IV) oxide diiodide | 1.33 | -1.09 | -0.25 | r |
| IrF | Iridium(I) fluoride | 3.18 | -2.48 | -0.78 | r |
| IrOF | Iridium(III) oxide fluoride | 0.09 | 0.04 | 1.82 | r |
| IrCl | Iridium(I) chloride | 2.99 | -0.47 | 0.11 | r |
| IrClO | Iridium(III) oxide chloride | 1.54 | -1.19 | 0.04 | r |
| IrBr | Iridium(I) bromide | 2.64 | -0.49 | -2.58 | r |
| IrBrO | Iridium(III) oxide bromide | 2.30 | -1.66 | 2.21 | r |
| IrI | Iridium(I) iodide | 2.32 | 1.16 | 0.02 | r |
| IrIO | Iridium(III) oxide iodide | 3.04 | -2.88 | 0.11 | r |
| PtCH3F | Methyl platinum(II) fluoride | 3.56 | -1.24 | -0.95 | r |
| PtOF2 | Platinum(IV) oxide difluoride | 1.72 | 0.74 | 2.26 | r |
| PtCH3Cl | Methyl platinum(II) chloride | 3.26 | -0.91 | -0.97 | r |
| PtCl2O | Platinum(IV) oxide dichloride | 1.02 | 0.37 | 1.23 | r |
| PtCH3Br | Methyl platinum(II) bromide | 2.86 | -0.54 | -1.15 | r |
| PtBr2O | Platinum(IV) oxide dibromide | 1.81 | -0.03 | 0.88 | r |
| PtCH3I | Methyl platinum(II) iodide | 2.54 | -0.11 | -0.99 | r |
| PtI2O | Platinum(IV) oxide diiodide | 2.62 | 0.21 | 0.17 | r |
| AuCH3 | Methyl gold(I) | 0.46 | -0.20 | -0.08 | r |
| AuC3H9 | Trimethyl gold(III) | 1.78 | -1.52 | -1.37 | r |
| AuNH2 | Amino gold(I) | 1.63 | 0.59 | 1.10 | r |
| AuC2NH8 | Dimethyl gold(III) amine | 0.34 | 2.08 | 0.85 | r |
| AuN3H6 | Triamino gold(III) | 3.02 | -1.76 | 2.74 | r |
| AuC2H7O | Dimethyl gold(III) hydroxide | 3.74 | -1.00 | -0.69 | r |
| AuF | Gold(I) fluoride | 4.04 | -0.26 | 1.43 | r |
| AuCH3F2 | Methyl gold(III) difluoride | 2.46 | -2.26 | 0.37 | r |
| AuHSF2 | Gold(III) difluoride thiol | 1.60 | -0.21 | 0.33 | r |
| AuCl | Gold(I) chloride | 3.48 | -0.14 | -0.13 | r |
| AuBr | Gold(I) bromide | 2.87 | -0.56 | -0.76 | r |
| AuI | Gold(I) iodide | 2.21 | 0.52 | -0.10 | r |
| HgC2NH3 | Methylmercuric cyanide | 4.69 | -0.66 | -0.65 | xx |
| HgCH3Cl | Methylmercuric chloride | 3.36 | -0.18 | -0.05 | a |
| HgC2H5Cl | Ethylmercuric chloride | 2.99 | 0.43 | 0.72 | a |
| HgCl2 | Mercury dichloride | 1.23 | -1.23 | -1.23 | ff |
| HgCH3Br | Methylmercuric bromide | 3.10 | -0.13 | -0.64 | a |
| HgC2H5Br | Ethylmercuric bromide | 2.80 | 0.41 | 0.07 | a |
| HgBr2 | Mercury dibromide | 0.95 | -0.95 | -0.95 | ff |
| HgCH3I | Methylmercuric iodide | 1.30 | 2.54 | 0.65 | a |
| HgC2H5I | Ethylmercuric iodide | 3.04 | 1.09 | -0.66 | a |
| TlCl | Thallium chloride | 4.54 | 0.89 | 1.26 | a |
| TlBr | Thallium bromide | 4.49 | 0.32 | 0.79 | a |
| TlI | Thallium iodide | 4.61 | 1.90 | 0.62 | a |
| PbO | Lead oxide | 4.64 | 0.49 | 0.63 | a |
| PbS | Lead sulfide | 3.59 | -0.56 | -0.57 | a |
| PbC4H12S | Pb(CH3)3(CH3S) | 2.50 | -0.14 | 0.66 | r |
| PbC3H9Cl | Trimethyllead chloride | 4.50 | 0.77 | 0.36 | u |
| PbSe | Lead selenide | 3.28 | -0.69 | 1.42 | a |
| PbTe | Lead telluride | 2.73 | 1.68 | 0.75 | a |
| BiH3 | Bismuth trihydride | 0.40 | 0.14 | 0.30 | r |
| BiC2H6F | Dimethyl bismuth fluoride | 4.80 | 0.65 | 0.72 | r |
| BiF3 | Bismuth trifluoride | 5.80 | -0.08 | 0.12 | r |
| BiC2H6Cl | Dimethyl bismuth chloride | 4.70 | 0.06 | -0.33 | r |
| BiC4H10Cl | Diethyl bismuth chloride | 5.20 | -0.27 | -0.83 | r |
| BiCl3 | Bismuth trichloride | 4.60 | 0.62 | -0.18 | r |
| BiBr3 | Bismuth tribromide | 3.60 | 1.32 | -0.38 | r |
| BiI3 | Bismuth triiodide | 2.50 | 2.94 | 0.51 | r |
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