|
III.G.11. |
Comparison of polarizabilities for mPW1PW91/cc-pV(T+d)Z
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 34.186 | 39.999 | -5.813 |
| ClF3 | Chlorine trifluoride | 3.184 | 7.483 | -4.299 |
| ClF3 | Chlorine trifluoride | 3.743 | 7.483 | -3.740 |
| SiH3Cl | chlorosilane | 5.634 | 9.113 | -3.479 |
| Li | Lithium atom | 21.911 | 24.330 | -2.419 |
| C5H12O | 1-Pentanol | 9.808 | 11.581 | -1.772 |
| Cl2CS | Thiophosgene | 7.998 | 9.573 | -1.575 |
| BeH2 | beryllium dihydride | 2.787 | 4.340 | -1.553 |
| CH2Cl2 | Methylene chloride | 5.238 | 6.659 | -1.421 |
| N2O4 | Dinitrogen tetroxide | 5.120 | 6.495 | -1.375 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.554 | 8.881 | -1.327 |
| C2H6O2S | Dimethyl sulfone | 7.140 | 8.401 | -1.261 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.626 | 17.886 | -1.260 |
| C2H4S | Thiirane | 5.750 | 6.910 | -1.160 |
| C6H5CHO | benzaldehyde | 11.658 | 12.800 | -1.142 |
| C6H5OCH3 | Anisole | 11.981 | 13.100 | -1.118 |
| C10H8 | naphthalene | 16.316 | 17.400 | -1.084 |
| S | Sulfur atom | 1.866 | 2.900 | -1.034 |
| C5H12 | Propane, 2,2-dimethyl- | 9.214 | 10.240 | -1.026 |
| CF2Cl2 | difluorodichloromethane | 5.368 | 6.370 | -1.003 |
| O3 | Ozone | 2.092 | 3.079 | -0.987 |
| C6H12 | hex-1-ene | 10.672 | 11.650 | -0.978 |
| C5H5N | Pyridine | 8.522 | 9.493 | -0.971 |
| C6H5F | Fluorobenzene | 9.253 | 10.200 | -0.947 |
| CH3CH2SH | ethanethiol | 6.439 | 7.380 | -0.941 |
| C6H5OH | phenol | 9.973 | 10.909 | -0.936 |
| OCS | Carbonyl sulfide | 4.174 | 5.090 | -0.916 |
| C2H8N2 | Ethylenediamine | 6.285 | 7.200 | -0.915 |
| C6H10O | cyclohexanone | 10.154 | 11.061 | -0.906 |
| C6H5CHCH2 | Styrene | 13.511 | 14.409 | -0.899 |
| C3H4N2 | 1H-Pyrazole | 6.354 | 7.230 | -0.876 |
| H2S | Hydrogen sulfide | 2.761 | 3.631 | -0.869 |
| H2S | Hydrogen sulfide | 2.761 | 3.631 | -0.869 |
| C6H12 | Cyclohexane | 10.131 | 11.000 | -0.869 |
| C4H5N | Pyrrole | 7.078 | 7.940 | -0.861 |
| C4H4O | Furan | 6.378 | 7.230 | -0.852 |
| CH3CH(NH2)CH3 | 2-Propanamine | 6.918 | 7.769 | -0.851 |
| Cl | Chlorine atom | 1.342 | 2.180 | -0.838 |
| Cl | Chlorine atom | 1.342 | 2.180 | -0.838 |
| CH2CO | Ketene | 3.606 | 4.400 | -0.794 |
| CH3Cl | Methyl chloride | 3.624 | 4.416 | -0.792 |
| SO2 | Sulfur dioxide | 3.091 | 3.882 | -0.792 |
| C6H5NH2 | aniline | 10.812 | 11.581 | -0.769 |
| SO3 | Sulfur trioxide | 3.533 | 4.297 | -0.764 |
| C5H10 | Cyclopentane | 8.411 | 9.170 | -0.758 |
| CH3CCH | propyne | 4.795 | 5.550 | -0.755 |
| C5H10O | 3-Pentanone | 9.177 | 9.930 | -0.753 |
| C5H10 | 2-Pentene, (E)- | 9.096 | 9.839 | -0.744 |
| C6H6 | Benzene | 9.225 | 9.959 | -0.735 |
| C5H11N | Piperidine | 9.587 | 10.320 | -0.732 |
| HCl | Hydrogen chloride | 1.784 | 2.515 | -0.731 |
| HCl | Hydrogen chloride | 1.785 | 2.515 | -0.730 |
| C3H4N2 | 1H-Imidazole | 6.370 | 7.090 | -0.720 |
| NO2 | Nitrogen dioxide | 2.191 | 2.910 | -0.720 |
| CH3COCH2CH3 | 2-Butanone | 7.474 | 8.190 | -0.717 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 7.287 | 8.000 | -0.714 |
| F2SO | Thionyl Fluoride | 3.215 | 3.927 | -0.712 |
| CH3CH2NH2 | Ethylamine | 5.163 | 5.870 | -0.707 |
| N2H4 | Hydrazine | 2.755 | 3.460 | -0.705 |
| NF3 | Nitrogen trifluoride | 2.108 | 2.810 | -0.701 |
| C2H6O2 | 1,2-Ethanediol | 5.012 | 5.710 | -0.698 |
| CHOCHCHCH3 | 2-Butenal | 7.811 | 8.500 | -0.689 |
| C5H12O | Propane, 1-ethoxy- | 10.000 | 10.680 | -0.680 |
| CH2CHCHO | Acrolein | 5.703 | 6.379 | -0.676 |
| C5H10O | 2-Pentanone | 9.256 | 9.930 | -0.674 |
| CHOCH2CH2CH3 | Butanal | 7.508 | 8.180 | -0.672 |
| CH3NO2 | Methane, nitro- | 4.133 | 4.800 | -0.666 |
| C3H8O3 | 1,2,3-Propanetriol | 7.198 | 7.860 | -0.661 |
| C2F6 | hexafluoroethane | 4.010 | 4.668 | -0.658 |
| CH3COOH | Acetic acid | 4.495 | 5.149 | -0.655 |
| C2N2 | Cyanogen | 4.360 | 5.015 | -0.654 |
| C6H10 | 1-Hexyne | 10.259 | 10.900 | -0.641 |
| C6H5CH3 | toluene | 11.222 | 11.861 | -0.639 |
| N2O | Nitrous oxide | 2.364 | 2.998 | -0.634 |
| CH3CCCH3 | 2-Butyne | 6.848 | 7.480 | -0.633 |
| C2H2 | Acetylene | 2.856 | 3.487 | -0.631 |
| C2H4 | Ethylene | 3.560 | 4.188 | -0.628 |
| C10H16 | adamantane | 15.306 | 15.930 | -0.624 |
| CHONH2 | formamide | 3.462 | 4.080 | -0.618 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.265 | 7.880 | -0.615 |
| C3H6 | Cyclopropane | 5.028 | 5.640 | -0.612 |
| C2H4O | Ethylene oxide | 3.820 | 4.431 | -0.611 |
| C5H12 | Pentane | 9.272 | 9.879 | -0.608 |
| C6H5NO2 | Nitrobenzene | 11.653 | 12.259 | -0.607 |
| Si2H6 | disilane | 8.805 | 9.410 | -0.605 |
| CH3CH2CHO | Propanal | 5.747 | 6.350 | -0.603 |
| CH3CH2OH | Ethanol | 4.522 | 5.112 | -0.590 |
| CH3OCH3 | Dimethyl ether | 4.583 | 5.160 | -0.577 |
| CH3SH | Methanethiol | 4.610 | 5.186 | -0.576 |
| C4H8O2 | 1,4-Dioxane | 7.856 | 8.430 | -0.575 |
| CH2CHCH2CH2CH3 | 1-pentene | 9.076 | 9.650 | -0.574 |
| C4H10O | 2-Butanol, (.+/-.)- | 7.998 | 8.570 | -0.571 |
| C6H14 | Hexane | 11.066 | 11.630 | -0.563 |
| CHF3 | Methane, trifluoro- | 2.252 | 2.801 | -0.549 |
| CH2CHCH3 | Propene | 5.441 | 5.990 | -0.548 |
| CH2F2 | Methane, difluoro- | 2.213 | 2.761 | -0.547 |
| CH2F2 | Methane, difluoro- | 2.214 | 2.761 | -0.547 |
| CH3COOCH3 | methyl acetate | 6.265 | 6.811 | -0.546 |
| CF4 | Carbon tetrafluoride | 2.279 | 2.824 | -0.545 |
| CH3CONH2 | Acetamide | 5.130 | 5.670 | -0.539 |
| CH3OCHO | methyl formate | 4.515 | 5.050 | -0.535 |
| CH3CH(CH3)CH3 | Isobutane | 7.488 | 8.009 | -0.521 |
| CH3CH2CH2CH3 | Butane | 7.499 | 8.020 | -0.520 |
| CH3COCH3 | Acetone | 5.752 | 6.270 | -0.518 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.889 | 4.400 | -0.510 |
| HCOOH | Formic acid | 2.810 | 3.319 | -0.510 |
| H2CO | Formaldehyde | 2.263 | 2.770 | -0.507 |
| C4H10O | Ethoxy ethane | 8.224 | 8.730 | -0.505 |
| C7H16 | heptane | 12.873 | 13.371 | -0.497 |
| NH3 | Ammonia | 1.618 | 2.103 | -0.485 |
| C3H6O3 | 1,3,5-Trioxane | 6.535 | 7.020 | -0.484 |
| CH3CHCHCH3 | 2-Butene, (E)- | 7.397 | 7.880 | -0.484 |
| C4H5N | (E)-2-Butenenitrile | 7.734 | 8.201 | -0.467 |
| CH3OH | Methyl alcohol | 2.749 | 3.210 | -0.461 |
| H2O | Water | 1.041 | 1.501 | -0.460 |
| HCN | Hydrogen cyanide | 2.136 | 2.593 | -0.457 |
| PF5 | Phosphorus pentafluoride | 3.195 | 3.650 | -0.455 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 9.139 | 9.591 | -0.452 |
| C | Carbon atom | 1.314 | 1.760 | -0.446 |
| O2 | Oxygen diatomic | 1.128 | 1.562 | -0.434 |
| BF3 | Borane, trifluoro- | 2.001 | 2.420 | -0.419 |
| NO | Nitric oxide | 1.280 | 1.698 | -0.418 |
| B | Boron atom | 2.616 | 3.030 | -0.414 |
| C3H7OH | 1-Propanol | 6.259 | 6.670 | -0.411 |
| CH3NH2 | methyl amine | 3.346 | 3.754 | -0.408 |
| O | Oxygen atom | 0.402 | 0.802 | -0.400 |
| SiH4 | Silane | 4.384 | 4.777 | -0.393 |
| CO2 | Carbon dioxide | 2.117 | 2.507 | -0.391 |
| CH3CHOHCH3 | Isopropyl alcohol | 6.280 | 6.670 | -0.390 |
| H | Hydrogen atom | 0.286 | 0.667 | -0.381 |
| F2 | Fluorine diatomic | 0.795 | 1.160 | -0.365 |
| CH2CCH2 | allene | 5.327 | 5.690 | -0.363 |
| CH3CN | Acetonitrile | 3.932 | 4.280 | -0.347 |
| C4H2 | Diacetylene | 6.466 | 6.811 | -0.345 |
| CH3F | Methyl fluoride | 2.202 | 2.540 | -0.338 |
| B2H6 | Diborane | 4.785 | 5.115 | -0.331 |
| PH3 | Phosphine | 3.914 | 4.237 | -0.322 |
| F | Fluorine atom | 0.241 | 0.557 | -0.316 |
| N2 | Nitrogen diatomic | 1.432 | 1.710 | -0.278 |
| CO | Carbon monoxide | 1.676 | 1.953 | -0.277 |
| HF | Hydrogen fluoride | 0.533 | 0.800 | -0.268 |
| FCN | Cyanogen fluoride | 2.284 | 2.550 | -0.266 |
| C6H5CN | phenyl cyanide | 11.715 | 11.981 | -0.266 |
| CH3NHCH3 | Dimethylamine | 5.188 | 5.447 | -0.260 |
| C2H6 | Ethane | 3.982 | 4.226 | -0.244 |
| Ne | Neon atom | 0.155 | 0.381 | -0.226 |
| C2H5F | fluoroethane | 3.941 | 4.164 | -0.223 |
| CH3CHO | Acetaldehyde | 4.066 | 4.278 | -0.212 |
| CH4 | Methane | 2.236 | 2.448 | -0.212 |
| HD | Deuterium hydride | 0.597 | 0.791 | -0.194 |
| H2 | Hydrogen diatomic | 0.597 | 0.787 | -0.191 |
| D2 | Deuterium diatomic | 0.597 | 0.783 | -0.186 |
| C3H8 | Propane | 5.738 | 5.921 | -0.183 |
| He | Helium atom | 0.096 | 0.208 | -0.112 |
| C3H2N2 | Malononitrile | 5.694 | 5.790 | -0.096 |
| H2+ | Hydrogen cation | 0.402 | 0.469 | -0.068 |
| N(CH3)3 | Trimethylamine | 7.050 | 7.076 | -0.026 |
| Na | Sodium atom | 24.205 | 24.110 | 0.095 |
| C5H8 | Spiropentane | 8.154 | 8.049 | 0.105 |
| C12H10 | biphenyl | 19.770 | 19.640 | 0.130 |
| C5H12 | Butane, 2-methyl- | 9.201 | 8.770 | 0.431 |
| Be | Beryllium atom | 6.367 | 5.600 | 0.767 |
| MgO | magnesium oxide | 7.733 | 1.750 | 5.983 |