Comparison of polarizabilities for mPW1PW91/cc-pV(T+d)Z
| species |
name |
calculated |
experimental |
difference |
| NaLi |
lithium sodium |
34.186 |
39.999 |
-5.813 |
| Li |
Lithium atom |
21.911 |
24.330 |
-2.419 |
| CH2F2 |
Methane, difluoro- |
2.213 |
3.200 |
-0.987 |
| C5H5N |
Pyridine |
8.522 |
9.493 |
-0.971 |
| C6H5F |
Fluorobenzene |
9.253 |
10.200 |
-0.947 |
| NO2 |
Nitrogen dioxide |
2.191 |
2.910 |
-0.720 |
| N2O |
Nitrous oxide |
2.364 |
2.998 |
-0.634 |
| C2H2 |
Acetylene |
2.856 |
3.487 |
-0.631 |
| C2H4 |
Ethylene |
3.560 |
4.188 |
-0.628 |
| C3H6 |
Cyclopropane |
5.028 |
5.640 |
-0.612 |
| CH3CH2OH |
Ethanol |
4.522 |
5.112 |
-0.590 |
| CH3OCH3 |
Dimethyl ether |
4.583 |
5.160 |
-0.577 |
| CF4 |
Carbon tetrafluoride |
2.279 |
2.824 |
-0.545 |
| HCOOH |
Formic acid |
2.810 |
3.319 |
-0.510 |
| H2CO |
Formaldehyde |
2.263 |
2.770 |
-0.507 |
| NH3 |
Ammonia |
1.618 |
2.103 |
-0.485 |
| H2O |
Water |
1.041 |
1.501 |
-0.460 |
| C |
Carbon atom |
1.314 |
1.760 |
-0.446 |
| O2 |
Oxygen diatomic |
1.128 |
1.562 |
-0.434 |
| NO |
Nitric oxide |
1.280 |
1.698 |
-0.418 |
| B |
Boron atom |
2.616 |
3.030 |
-0.414 |
| CH3NH2 |
methyl amine |
3.346 |
3.754 |
-0.408 |
| O |
Oxygen atom |
0.402 |
0.802 |
-0.400 |
| CO2 |
Carbon dioxide |
2.117 |
2.507 |
-0.391 |
| H |
Hydrogen atom |
0.286 |
0.667 |
-0.381 |
| C6H14 |
Hexane |
11.066 |
11.447 |
-0.381 |
| CH2CCH2 |
allene |
5.327 |
5.690 |
-0.363 |
| N |
Nitrogen atom |
0.741 |
1.100 |
-0.359 |
| CH3COCH3 |
Acetone |
5.752 |
6.096 |
-0.344 |
| CH3F |
Methyl fluoride |
2.202 |
2.540 |
-0.338 |
| CH3OH |
Methyl alcohol |
2.749 |
3.081 |
-0.332 |
| F |
Fluorine atom |
0.241 |
0.557 |
-0.316 |
| C5H12 |
Pentane |
9.272 |
9.579 |
-0.307 |
| N2 |
Nitrogen diatomic |
1.432 |
1.710 |
-0.278 |
| CO |
Carbon monoxide |
1.676 |
1.953 |
-0.277 |
| 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 |
| 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 |
| CH3CH2CH2CH3 |
Butane |
7.499 |
7.688 |
-0.188 |
| 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 |
| N(CH3)3 |
Trimethylamine |
7.050 |
7.076 |
-0.026 |
| Na |
Sodium atom |
24.205 |
24.110 |
0.095 |
| Be |
Beryllium atom |
6.367 |
5.600 |
0.767 |
