| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
| CH | Methylidyne | 142.40 | -3.24 | -0.95 |
| CH2 | Methylene, singlet | 99.80 | 3.08 | 6.10 |
| CH2 | Methylene, triplet | 99.80 | -20.98 | -25.47 |
| CH3 | Methyl, cation | 261.00 | -8.68 | -3.70 |
| CH4 | Methane | -17.89 | 3.49 | 5.60 |
| C2H2 | Acetylene | 54.34 | 2.80 | 2.41 |
| C2H3 | Vinyl, cation | 266.00 | -5.53 | -4.49 |
| C2H3 | Vinyl | 59.60 | -1.61 | -2.24 |
| C2H4 | Ethylene, cation | 257.00 | -11.31 | -10.40 |
| C2H4 | Ethylene | 12.45 | 1.41 | 3.26 |
| C2H4 | Methylmethylene | 90.30 | -11.41 | -10.03 |
| C2H5 | Ethyl, cation | 216.00 | -1.51 | -0.12 |
| C2H5 | Ethyl radical | 25.00 | -8.08 | -7.80 |
| C2H6 | Ethane | -20.04 | 1.84 | 4.22 |
| C3H3 | Cyclopropenyl, cation | 257.00 | 14.21 | 11.25 |
| C3H3 | Propynyl, cation | 281.00 | -1.13 | -0.60 |
| C3H4 | Allene | 45.63 | -8.78 | -8.11 |
| C3H4 | Cyclopropene | 66.20 | -2.99 | -5.28 |
| C3H4 | Propyne | 44.39 | 1.60 | 0.97 |
| C3H5 | Allyl, cation | 226.00 | 2.53 | 4.17 |
| C3H5 | Cyclopropyl, cation | 235.00 | 18.34 | 15.51 |
| C3H5 | Propenyl, cation | 237.00 | -8.30 | -9.39 |
| C3H5 | Allyl | 40.00 | -8.64 | -8.73 |
| C3H6 | Cyclopropane | 12.73 | -0.71 | -1.48 |
| C3H6 | Propene | 4.88 | -0.69 | 0.74 |
| C3H7 | i-Propyl radical | 16.80 | -11.01 | -11.02 |
| C3H8 | Propane | -24.83 | 1.74 | 3.86 |
| C4H2 | Diacetylene | 113.00 | -0.29 | -2.15 |
| C4H4 | Vinylacetylene | 72.80 | -3.09 | -3.68 |
| C4H6 | 1,2-Butadiene | 38.80 | -9.82 | -8.66 |
| C4H6 | 1,3-Butadiene | 26.01 | 1.16 | 2.45 |
| C4H6 | 1-Butyne | 39.50 | 2.17 | 1.66 |
| C4H6 | 2-Butyne | 34.70 | 0.62 | 0.44 |
| C4H6 | Bicyclobutane | 51.90 | 13.64 | 7.61 |
| C4H6 | Cyclobutene | 37.45 | -0.26 | -3.69 |
| C4H6 | Methyl cyclopropene | 58.20 | -5.05 | -8.05 |
| C4H6 | Methylenecyclopropane | 47.92 | -9.82 | -12.09 |
| C4H7 | 2-Butenyl, cation | 200.00 | 4.92 | 4.78 |
| C4H7 | Cyclobutyl, cation | 213.00 | 6.62 | 2.30 |
| C4H8 | 1-Butene | -0.20 | -0.10 | 1.43 |
| C4H8 | cis-2-Butene | -1.86 | -2.25 | -0.64 |
| C4H8 | Cyclobutane | 6.78 | -9.05 | -10.29 |
| C4H8 | Isobutene | -4.30 | -1.35 | -0.75 |
| C4H8 | trans-2-Butene | -3.00 | -2.08 | -0.46 |
| C4H9 | Isobutyl, cation | 176.00 | -12.39 | -16.13 |
| C4H9 | Isobutyl | 4.50 | -9.02 | -9.52 |
| C4H10 | Isobutane | -32.41 | 3.46 | 4.90 |
| C4H10 | n-Butane, trans | -30.36 | 2.15 | 4.32 |
| C5H5 | Cyclopentadienyl, anion | 21.30 | -9.07 | -3.75 |
| C5H6 | Cyclopentadiene | 32.10 | 0.20 | -0.02 |
| C5H8 | 1,2-Dimethyl cyclopropene | 46.40 | -2.95 | -6.14 |
| C5H8 | 1,4-Pentadiene | 25.30 | -2.91 | -1.88 |
| C5H8 | 1,cis-3-Pentadiene | 19.10 | -0.68 | 0.40 |
| C5H8 | 1,trans-3-Pentadiene | 18.10 | -0.27 | 1.05 |
| C5H8 | Bicyclo(2.1.0)-pentane | 37.30 | -0.40 | -5.83 |
| C5H8 | Cyclopentene | 8.30 | -2.92 | -3.22 |
| C5H8 | Isoprene | 18.00 | 0.51 | 1.34 |
| C5H8 | Methylene cyclobutane | 29.10 | -10.67 | -13.98 |
| C5H8 | Spiropentane | 44.30 | -5.82 | -11.09 |
| C5H9 | Cyclopentyl, cation | 188.00 | -0.54 | -2.29 |
| C5H10 | 2-Methyl-2-butene | -9.92 | -3.55 | -2.19 |
| C5H10 | cis-2-Pentene | -6.14 | -2.75 | -1.04 |
| C5H10 | cis-Dimethylcyclopropane | 1.30 | -1.46 | -3.46 |
| C5H10 | Cyclopentane | -18.30 | -1.65 | -1.83 |
| C5H10 | trans-2-Pentene | -7.90 | -1.86 | -0.04 |
| C5H11 | Neopentyl, anion | 3.20 | 3.88 | 11.39 |
| C5H12 | Isopentane | -36.80 | 3.34 | 5.12 |
| C5H12 | n-Pentane | -35.10 | 1.81 | 4.08 |
| C5H12 | Neopentane | -40.30 | 4.77 | 5.28 |
| C6H6 | Benzene | 19.81 | 3.15 | 4.38 |
| C6H6 | Fulvene | 47.50 | 7.56 | 6.20 |
| C6H8 | (E)-1,3,5-Hexatriene | 40.10 | -0.09 | 1.07 |
| C6H8 | (Z)-1,3,5-Hexatriene | 41.10 | 0.05 | 1.00 |
| C6H8 | 1,3-Cyclohexadiene | 25.40 | -5.19 | -6.09 |
| C6H8 | 1,4-Cyclohexadiene | 25.00 | -5.02 | -6.27 |
| C6H10 | 1,2-Dimethylcyclobutene | 19.80 | -3.34 | -7.75 |
| C6H10 | 1,5-Hexadiene | 20.10 | -2.92 | -1.71 |
| C6H10 | 1-Methyl cyclopentene | -1.05 | -3.72 | -4.49 |
| C6H10 | 3-Methyl cyclopentene | 2.31 | -2.84 | -3.48 |
| C6H10 | 4-Methyl cyclopentene | 3.50 | -4.28 | -5.04 |
| C6H10 | Bicyclopropyl | 30.90 | -1.42 | -5.93 |
| C6H10 | Cyclohexene | -1.08 | -2.27 | -2.93 |
| C6H11 | Cyclohexyl, cation | 177.00 | 1.13 | -1.12 |
| C6H12 | 1-Hexene | -10.06 | -0.38 | 1.26 |
| C6H12 | 2,3-Dimethyl-1-butene | -15.74 | 0.96 | 2.09 |
| C6H12 | 2,3-Dimethyl-2-butene | -16.80 | -3.66 | -2.93 |
| C6H12 | (Z)-3-Methyl-2-pentene | -14.79 | -2.22 | -0.49 |
| C6H12 | 4-Methyl-1-pentene | -11.82 | 0.52 | 1.88 |
| C6H12 | Cyclohexane | -29.49 | 2.06 | 1.98 |
| C6H14 | 2,2-Dimethyl butane | -44.35 | 5.26 | 6.34 |
| C6H14 | 2,3-Dimethyl butane | -42.49 | 4.41 | 6.10 |
| C6H14 | 2-Methyl pentane | -41.66 | 3.01 | 4.94 |
| C6H14 | 3-Methyl pentane | -41.10 | 3.28 | 5.43 |
| C6H14 | n-Hexane | -39.92 | 1.57 | 3.89 |
| C7H7 | Benzyl, cation | 212.00 | 13.60 | 12.47 |
| C7H7 | Tropylium, cation | 209.00 | 9.41 | 6.52 |
| C7H8 | Cycloheptatriene | 43.20 | -4.65 | -5.82 |
| C7H8 | Norbornadiene | 59.70 | -0.56 | -2.67 |
| C7H8 | Toluene | 11.99 | 1.21 | 2.21 |
| C7H12 | 1,2-Dimethyl cyclopentene | -9.89 | -4.25 | -4.91 |
| C7H12 | 1-Ethyl cyclopentene | -5.98 | -2.99 | -3.28 |
| C7H12 | 1-Methyl cyclohexene | -19.42 | 6.20 | 5.41 |
| C7H12 | Norbornane | -12.40 | 3.12 | 1.82 |
| C7H14 | 1,1-Dimethyl cyclopentane | -33.05 | 0.29 | -0.84 |
| C7H14 | 1,2-cis-Dimethyl cyclopentane | -30.96 | 0.13 | -0.40 |
| C7H14 | 1,2-trans-Dimethyl cyclopentane | -32.67 | -0.02 | -0.63 |
| C7H14 | 1,3-cis-Dimethyl cyclopentane | -31.93 | -0.70 | -1.57 |
| C7H14 | 1-Heptene | -14.89 | -0.66 | 1.09 |
| C7H14 | Ethyl cyclopentane | -30.37 | -0.84 | -0.94 |
| C7H14 | Methyl-cyclohexane | -36.99 | 3.10 | 2.83 |
| C7H16 | 2,2,3-Trimethyl butane | -48.69 | 5.59 | 6.77 |
| C7H16 | 2,2-Dimethyl pentane | -49.29 | 4.89 | 6.17 |
| C7H16 | 2,3-Dimethyl pentane | -47.62 | 5.21 | 7.27 |
| C7H16 | 2,4-Dimethyl pentane | -48.30 | 5.36 | 6.30 |
| C7H16 | 2-Methyl hexane | -46.60 | 2.85 | 4.88 |
| C7H16 | 3,3-Dimethyl pentane | -48.17 | 5.80 | 7.40 |
| C7H16 | 3-Ethyl pentane | -45.34 | 3.53 | 5.94 |
| C7H16 | 3-Methyl hexane | -45.96 | 2.95 | 5.21 |
| C7H16 | n-Heptane | -44.85 | 1.39 | 3.81 |
| C8H8 | Cubane | 148.70 | -23.06 | -42.16 |
| C8H8 | Cyclooctatetraene | 70.70 | -11.07 | -12.29 |
| C8H8 | Styrene | 35.30 | 1.81 | 2.92 |
| C8H10 | Ethylbenzene | 7.15 | 1.33 | 3.01 |
| C8H10 | m-Xylene | 4.14 | -0.77 | -0.16 |
| C8H10 | o-Xylene | 4.56 | -0.23 | 1.16 |
| C8H10 | p-Xylene | 4.31 | -0.61 | 0.36 |
| C8H12 | 1,5-Cyclooctadiene | 13.70 | 0.00 | -0.89 |
| C8H12 | 4-Vinyl cyclohexene | 16.62 | -3.59 | -4.44 |
| C8H14 | 1-Octyne | 19.29 | 1.94 | 1.64 |
| C8H14 | 2,5-Dimethyl 2,4-hexadiene | -4.59 | -5.01 | -4.57 |
| C8H14 | 2-Octyne | 15.24 | 0.37 | 0.29 |
| C8H14 | 3,4-Dimethyl-(E,E)-2,4-hexadiene | -0.54 | -5.29 | -3.23 |
| C8H14 | 3,4-Dimethyl-(E,Z)-2,4-hexadiene | 0.74 | -9.47 | -7.41 |
| C8H14 | 3,4-Dimethyl-(Z,Z)-2,4-hexadiene | -0.92 | -8.59 | -6.05 |
| C8H14 | 3-Octyne | 14.94 | 1.24 | 1.26 |
| C8H14 | 4-Octyne | 14.36 | 1.66 | 1.45 |
| C8H14 | Bicyclo(2.2.2)-octane | -24.10 | 0.85 | -1.38 |
| C8H16 | 1-Octene | -19.82 | -0.83 | 1.02 |
| C8H16 | Ethylcyclohexane | -41.05 | 2.58 | 2.76 |
| C8H18 | 2,2,3,3-Tetramethyl butane | -53.99 | 6.62 | 7.39 |
| C8H18 | 2,2,3,3-Tetramethylbutane | -53.83 | 6.46 | 7.23 |
| C8H18 | 2,2,3-Trimethyl pentane | -52.60 | 4.90 | 6.43 |
| C8H18 | 2,2,4-Trimethyl pentane | -53.57 | 4.40 | 5.48 |
| C8H18 | 2,2-Dimethyl hexane | -53.71 | 4.16 | 5.59 |
| C8H18 | 2,3,3-Trimethyl pentane | -51.73 | 5.43 | 7.02 |
| C8H18 | 2,3,4-Trimethyl pentane | -51.97 | 6.31 | 7.49 |
| C8H18 | 2,3-Dimethyl hexane | -51.13 | 3.50 | 5.70 |
| C8H18 | 2,4-Dimethyl hexane | -52.44 | 3.85 | 5.87 |
| C8H18 | 2,5-Dimethyl hexane | -53.21 | 4.02 | 5.79 |
| C8H18 | 2-Methyl heptane | -51.50 | 2.64 | 4.78 |
| C8H18 | 3,3-Dimethyl hexane | -52.61 | 4.96 | 6.70 |
| C8H18 | 3,4-Dimethyl hexane | -50.91 | 4.45 | 6.48 |
| C8H18 | 3-Ethyl hexane | -50.40 | 3.29 | 6.14 |
| C8H18 | 3-Ethyl-2-methyl pentane | -50.48 | 4.13 | 6.57 |
| C8H18 | 3-Ethyl-3-methyl pentane | -51.38 | 6.94 | 8.61 |
| C8H18 | 3-Methyl heptane | -50.82 | 2.67 | 5.07 |
| C8H18 | 4-Methyl heptane | -50.69 | 2.47 | 4.87 |
| C8H18 | n-Octane | -49.86 | 1.30 | 3.82 |
| C9H10 | alpha-Methyl styrene | 28.27 | -1.31 | -0.05 |
| C9H10 | Cyclopropyl benzene | 36.02 | 1.49 | -0.12 |
| C9H18 | 1,3,5-Trimethyl cyclohexane | -51.48 | 4.77 | 4.27 |
| C9H18 | cis-cis-trans-1,3,5-Trimethyl cyclohexane | -49.37 | 3.95 | 3.37 |
| C9H20 | 3,3-Diethylpentane | -55.41 | 5.17 | 8.17 |
| C9H20 | n-Nonane | -54.66 | 1.00 | 3.62 |
| C10H8 | Azulene | 73.50 | 5.63 | 2.70 |
| C10H8 | Naphthalene | 36.05 | 3.67 | 4.03 |
| C10H10 | 1,4-Dicyclopropylbuta-1,3-diyne | 134.30 | 5.21 | -2.78 |
| C10H10 | 1-Butynl benzene | 59.42 | 3.97 | 3.32 |
| C10H10 | 2a,4a,6a,6b-Tetrahydrocyclopentapentalene | 53.10 | -0.87 | -5.89 |
| C10H10 | Bulvalene | 79.85 | -9.71 | -17.78 |
| C10H10 | Diisopropenyldiacetylene | 118.10 | -0.41 | -3.00 |
| C10H10 | Tricyclo[6.2.0.0]deca-1(8),2,6-triene | 74.00 | -2.52 | -11.83 |
| C10H12 | 1,2,6,7-Cyclodecatetraene | 85.11 | -23.31 | -23.82 |
| C10H12 | Dispiro[2.2.2.2]deca-4,9-diene | 72.30 | -8.22 | -16.09 |
| C10H12 | Tetralin | 6.22 | -1.49 | -1.98 |
| C10H14 | (1-Methylpropyl) benzene | -4.17 | 2.69 | 4.76 |
| C10H14 | (2-Methylpropyl) benzene | -5.15 | 2.42 | 4.01 |
| C10H14 | 1,2,3,4-Tetramethyl benzene | -8.61 | -1.94 | -1.26 |
| C10H14 | 1,2,3,4-Tetramethylfulvene | 19.90 | -3.76 | -5.11 |
| C10H14 | 1,2,3,5-Tetramethyl benzene | -10.33 | -3.22 | -1.87 |
| C10H14 | 1,2,4,5-Tetramethyl benzene | -11.30 | -1.62 | -0.59 |
| C10H14 | tert-Butyl benzene | -5.42 | 4.19 | 5.51 |
| C10H14 | Tetrahydrotriquinacene | 3.00 | -3.58 | -8.52 |
| C10H16 | 1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene | -5.90 | -5.62 | -6.00 |
| C10H16 | Adamantane | -31.90 | 3.26 | -1.27 |
| C10H16 | Camphene | -6.80 | 5.10 | 3.11 |
| C10H16 | Perhydrotriquinacene | -24.46 | -2.00 | -6.80 |
| C10H18 | 1-Methyl-4-(1-methylethyl)-cyclohexene | -26.48 | 0.55 | -0.54 |
| C10H18 | 4-Methyl-1-(1-methylethyl)-cyclohexene | -26.58 | -2.62 | -2.96 |
| C10H18 | cis-Decalin | -40.45 | 6.55 | 4.30 |
| C10H18 | Spiro(4-5)decane | -34.68 | -2.44 | -4.64 |
| C10H18 | trans-Decalin | -43.54 | 3.12 | 1.27 |
| C10H20 | (E)-2,2,5,5-Tetramethyl-3-hexene | -39.90 | 3.21 | 4.10 |
| C10H20 | (Z)-2,2,5,5-Tetramethyl-3-hexene | -30.30 | 0.85 | 0.39 |
| C10H20 | 1-Decene | -29.78 | -1.08 | 0.98 |
| C10H20 | Butyl cyclohexane | -50.95 | 2.25 | 2.64 |
| C10H20 | Pentyl cyclopentane | -45.15 | -1.48 | -1.24 |
| C10H22 | 2,2,5,5-Tetramethylhexane | -68.00 | 7.04 | 7.89 |
| C10H22 | 3,3,4,4-Tetramethylhexane | -63.46 | 9.92 | 11.36 |
| C10H22 | n-Decane | -59.67 | 0.91 | 3.62 |
| C11H16 | Pentamethylbenzene | -16.10 | -2.90 | -2.06 |
| C11H22 | 1,1,4-Trimethylcycloheptane | -50.26 | 2.49 | 1.53 |
| C11H22 | Hexyl cyclopentane | -50.07 | -1.66 | -1.32 |
| C11H22 | Pentyl cyclohexane | -55.88 | 2.01 | 2.55 |
| C11H24 | Undecane | -64.60 | 0.74 | 3.55 |
| C12H8 | Acenaphthylene | 61.60 | 10.55 | 8.78 |
| C12H8 | Biphenylene | 100.48 | 5.79 | -2.14 |
| C12H10 | Acenaphthene | 37.40 | 1.11 | -0.45 |
| C12H10 | Biphenyl | 43.53 | 2.07 | 3.49 |
| C12H18 | Hexamethylbenzene | -18.50 | -6.12 | -5.37 |
| C12H24 | Hexylcyclohexane | -60.80 | 1.79 | 2.43 |
| C12H26 | n-Duodecane | -69.24 | 0.28 | 3.19 |
| C13H10 | Fluorene | 41.83 | 7.19 | 5.93 |
| C13H28 | Tri-t-butylmethane | -56.20 | 6.74 | 4.02 |
| C13H28 | Tridecane | -74.45 | 0.38 | 3.39 |
| C14H10 | Anthracene | 55.20 | 5.18 | 4.29 |
| C14H10 | Diphenylethyne | 92.00 | 8.61 | 7.66 |
| C14H10 | Phenanthrene | 49.50 | 5.08 | 4.78 |
| C14H12 | 9,10-Dihydro-phenanthrene | 37.07 | 0.04 | -0.34 |
| C14H12 | 9-Methyl-9H-fluorene | 35.38 | 7.95 | 7.29 |
| C14H12 | Octalene | 131.80 | -26.44 | -28.46 |
| C14H12 | Stilbene | 53.36 | 6.35 | 7.33 |
| C14H14 | 1,2,3,4-Tetrahydrophenanthrene | 22.07 | 0.68 | -0.51 |
| C14H14 | 4,4'-Dimethylbiphenyl | 26.60 | -0.51 | 0.64 |
| C14H14 | Bibenzyl | 32.41 | 2.01 | 3.65 |
| C14H16 | 1,4,5,8-Tetramethynaphthalene | 19.50 | -3.95 | -4.22 |
| C14H18 | 1,2,3,4,5,6,7,8-Octahydro-anthracene | -8.90 | -4.05 | -6.45 |
| C14H20 | Diadamantane | -34.87 | 2.80 | -5.08 |
| C14H24 | 1,3,5,7-Tetramethyladamantane | -68.00 | 8.83 | 2.79 |
| C14H28 | (E)-3,4-Di-tert-butyl-3-hexene | -40.22 | -7.03 | -5.88 |
| C14H28 | Cyclotetradecane | -57.18 | -7.88 | -7.34 |
| C14H28 | n-Nonylcyclopentane | -64.85 | -2.19 | -1.54 |
| C14H28 | Octylcyclohexane | -70.65 | 1.43 | 2.28 |
| C14H30 | 3,3,4,4-Tetraethylhexane | -63.46 | 5.98 | 7.10 |
| C14H30 | Octamethylhexane | -59.35 | 5.08 | 4.57 |
| C14H30 | Tetradecane | -79.38 | 0.21 | 3.32 |
| C15H12 | 4-Methylphenanthrene | 46.80 | 3.37 | 3.11 |
| C15H22 | 1-Methyldiadamantane | -39.85 | 1.85 | -6.00 |
| C15H22 | 3-Methyladamantane | -37.60 | 0.26 | -7.25 |
| C15H22 | 4-Methyldiadamantane | -43.53 | 3.94 | -4.53 |
| C15H22 | 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl- | -24.90 | 0.79 | 0.64 |
| C15H30 | n-Nonylcyclohexane | -75.58 | 1.26 | 2.21 |
| C15H32 | Pentadecane | -84.81 | 0.54 | 3.75 |
| C16H10 | Fluoranthene | 69.78 | 9.20 | 6.94 |
| C16H10 | Pyrene | 53.94 | 8.65 | 7.54 |
| C16H14 | 2,7-Dimethylphenanthrene | 34.20 | 0.79 | 0.03 |
| C16H14 | 4,5,9,10-Tetrahydropyrene | 21.60 | 5.69 | 3.53 |
| C16H14 | 9,10-Dimethylphenanthrene | 40.00 | -0.06 | -0.15 |
| C16H16 | (2.2)Metaparacyclophane | 52.18 | -8.87 | -5.69 |
| C16H16 | [2.2]Metacyclophane | 40.70 | 0.91 | 4.32 |
| C16H16 | [2.2]Paracyclophane | 58.48 | -10.85 | -7.52 |
| C16H18 | 1,2,3,6,7,8-Hexahydropyrene | 9.73 | -0.10 | -4.00 |
| C16H28 | Tricyclo[8.2.2.2]-hexadecane | -36.40 | 3.60 | -2.41 |
| C16H32 | 1-Hexadecene | -59.37 | -2.10 | 0.55 |
| C16H32 | Decylcyclohexane | -80.51 | 1.08 | 2.13 |
| C16H32 | n-Undecylcyclopentane | -74.70 | -2.54 | -1.71 |
| C17H34 | n-Dodecylcyclopentane | -79.63 | -2.72 | -1.78 |
| C17H34 | Undecylcyclohexane | -85.43 | 0.90 | 2.04 |
| C17H36 | Heptadecane | -94.15 | -0.33 | 3.08 |
| C18H14 | p-Terphenyl | 66.60 | 1.40 | 3.29 |
| C18H18 | 2,5-Diphenyl-1,5-hexadiene | 68.00 | -9.31 | -2.99 |
| C18H18 | 3,4,5,6-Tetramethylphenanthrene | 38.30 | -9.96 | -7.71 |
| C18H20 | [3.3]Paracyclophane | 30.92 | -12.16 | -7.34 |
| C18H22 | 1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be | 13.70 | 4.62 | 9.08 |
| C18H36 | Dodecylcyclohexane | -90.36 | 0.73 | 1.98 |
| C18H36 | n-Tridecylcyclopentane | -84.55 | -2.91 | -1.86 |
| C18H38 | 1,1,2,2-Tetra-t-butylethane | -59.90 | 4.40 | 0.28 |
| C18H38 | Octadecane | -99.08 | -0.50 | 3.01 |
| C19H20 | 2,6-Diphenyl-1,6-heptadiene | 61.90 | -3.61 | -1.56 |
| C19H38 | n-Tetradecylcyclopentane | -89.48 | -3.07 | -1.94 |
| C19H38 | n-Tridecylcyclohexane | -95.28 | 0.55 | 1.90 |
| C19H40 | Nonadecane | -104.00 | -0.68 | 2.92 |
| C20H14 | 9,10-Dihydro-9,10[1',2']benzanthracene | 76.90 | 2.72 | 3.16 |
| C20H16 | 3,9-Dimethylbenz[a]anthracene | 45.10 | 8.60 | 7.00 |
| C20H16 | 5,6-Dimethyl chrysene | 62.70 | -2.36 | -2.38 |
| C20H16 | 9,10-Dimethyl-1,2-benzanthracene | 66.30 | -2.62 | -2.61 |
| C20H30 | 1,3,5-Tri-tert-butyl pentalene | 3.40 | 8.66 | 6.63 |
| C20H30 | Hexacyclopropylethane | 111.50 | 3.38 | -10.88 |
| C20H36 | Tetra-tert-butyltetrahedrane | 6.20 | 19.05 | 9.98 |
| C20H38 | Meso-3,4-dicyclohexyl-2,5-dimethylhexane | -71.60 | -9.91 | -8.89 |
| C20H40 | Tetradecylcyclohexane | -100.21 | 0.37 | 1.82 |
| C20H42 | Eicosane | -108.93 | -0.85 | 2.86 |
| C21H26 | 1,8-Paracyclophane | 6.90 | -3.04 | 2.30 |
| C21H42 | Hexadecylcyclopentane | -99.33 | -2.23 | -1.18 |
| C21H42 | Pentadecylcyclohexane | -105.14 | 0.90 | 2.44 |
| C22H26 | 1,1'-Diphenyl-1,1'-bicyclopentyl | 26.60 | -3.63 | 0.05 |
| C22H38 | DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl | -50.40 | -3.97 | -2.42 |
| C22H38 | Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth | -58.40 | 4.46 | 6.52 |
| C22H44 | n-Hexadecylcyclohexane | -110.06 | 0.01 | 1.66 |
| C24H18 | p-Quaterphenyl | 91.40 | -1.05 | 1.35 |
| C24H30 | 1,1'-Diphenyl-1,1'-bicyclohexyl | 10.40 | -2.30 | 2.88 |
| C24H32 | 6,6'-Paracyclophane | -18.50 | 2.89 | 8.06 |
| C25H20 | Tetraphenylmethane | 93.90 | 2.91 | 11.10 |
| C26H18 | 9,9'-Bi-9H-fluorene | 95.40 | 5.98 | 7.79 |
| C26H22 | 1,1,1,2-Tetraphenylethane | 87.30 | 2.47 | 11.53 |
| C26H22 | 1,1,2,2-Tetraphenylethane | 85.40 | 0.52 | 9.00 |
| C26H26 | Pentacyclo hexacosa nonane | 78.00 | -14.09 | -5.81 |
| C26H38 | 2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane | -33.30 | 2.91 | 8.10 |
| C26H54 | 11-n-butyl docosane | -141.80 | 2.58 | 6.91 |
| C26H54 | 5-n-butyl docosane | -140.40 | 1.27 | 5.52 |
| C28H22 | 9,9'-Dimethyl-9,9'-bifluorene | 94.30 | -0.44 | 2.87 |
| C28H38 | 1,1-Diphenyl-1,1-bicyclooctyl | 16.60 | -6.01 | -1.36 |
| C31H64 | 11-Decyl heneicosane | -167.30 | 1.24 | 6.83 |
| C32H50 | 2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc | -60.60 | 1.35 | 11.91 |
| C32H66 | Dotriacontane | -166.50 | -4.51 | 0.38 |
| C34H54 | 4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane | -50.80 | -15.22 | -1.88 |
| C38H62 | 5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane | -58.60 | -21.23 | -5.61 |