Comparison of polarizabilities for LSDA/cc-pV(T+d)Z
| species |
name |
calculated |
experimental |
difference |
| NaLi |
lithium sodium |
31.231 |
39.999 |
-8.769 |
| CH2F2 |
Methane, difluoro- |
2.335 |
3.200 |
-0.865 |
| C5H5N |
Pyridine |
8.736 |
9.493 |
-0.757 |
| C6H5F |
Fluorobenzene |
9.482 |
10.200 |
-0.718 |
| NO2 |
Nitrogen dioxide |
2.206 |
2.910 |
-0.704 |
| N2O |
Nitrous oxide |
2.411 |
2.998 |
-0.587 |
| C2H2 |
Acetylene |
2.907 |
3.487 |
-0.580 |
| C2H4 |
Ethylene |
3.651 |
4.188 |
-0.537 |
| O2 |
Oxygen diatomic |
1.113 |
1.562 |
-0.449 |
| CF4 |
Carbon tetrafluoride |
2.380 |
2.824 |
-0.444 |
| C3H6 |
Cyclopropane |
5.216 |
5.640 |
-0.424 |
| NH3 |
Ammonia |
1.683 |
2.103 |
-0.420 |
| H2O |
Water |
1.084 |
1.501 |
-0.417 |
| NO |
Nitric oxide |
1.294 |
1.698 |
-0.404 |
| H2CO |
Formaldehyde |
2.386 |
2.770 |
-0.383 |
| HCOOH |
Formic acid |
2.974 |
3.319 |
-0.345 |
| CH3CH2OH |
Ethanol |
4.785 |
5.112 |
-0.327 |
| CO2 |
Carbon dioxide |
2.183 |
2.507 |
-0.324 |
| CH3OCH3 |
Dimethyl ether |
4.877 |
5.160 |
-0.283 |
| N2 |
Nitrogen diatomic |
1.458 |
1.710 |
-0.252 |
| CH2CCH2 |
allene |
5.448 |
5.690 |
-0.242 |
| CH3NH2 |
methyl amine |
3.514 |
3.754 |
-0.239 |
| CO |
Carbon monoxide |
1.728 |
1.953 |
-0.225 |
| CH3F |
Methyl fluoride |
2.318 |
2.540 |
-0.222 |
| CH3OH |
Methyl alcohol |
2.895 |
3.081 |
-0.186 |
| HD |
Deuterium hydride |
0.638 |
0.791 |
-0.152 |
| H2 |
Hydrogen diatomic |
0.638 |
0.787 |
-0.149 |
| D2 |
Deuterium diatomic |
0.638 |
0.783 |
-0.145 |
| CH4 |
Methane |
2.344 |
2.448 |
-0.104 |
| C2H6 |
Ethane |
4.179 |
4.226 |
-0.048 |
| CH3COCH3 |
Acetone |
6.071 |
6.096 |
-0.025 |
| CH3CHO |
Acetaldehyde |
4.320 |
4.278 |
0.042 |
| CH3NHCH3 |
Dimethylamine |
5.524 |
5.447 |
0.077 |
| C3H8 |
Propane |
6.046 |
5.921 |
0.125 |
| C5H12 |
Pentane |
9.779 |
9.579 |
0.200 |
| CH3CH2CH2CH3 |
Butane |
7.908 |
7.688 |
0.220 |
| C6H14 |
Hexane |
11.673 |
11.447 |
0.226 |
| N(CH3)3 |
Trimethylamine |
7.537 |
7.076 |
0.461 |
