Comparison of polarizabilities for B1B95/cc-pV(T+d)Z
| species |
name |
calculated |
experimental |
difference |
| NaLi |
lithium sodium |
33.320 |
39.999 |
-6.680 |
| Li |
Lithium atom |
20.324 |
24.330 |
-4.006 |
| Na |
Sodium atom |
22.633 |
24.110 |
-1.476 |
| C5H5N |
Pyridine |
8.498 |
9.493 |
-0.996 |
| CH2F2 |
Methane, difluoro- |
2.209 |
3.200 |
-0.991 |
| C6H5F |
Fluorobenzene |
9.223 |
10.200 |
-0.977 |
| NO2 |
Nitrogen dioxide |
2.185 |
2.910 |
-0.726 |
| N2O |
Nitrous oxide |
2.358 |
2.998 |
-0.640 |
| C2H2 |
Acetylene |
2.848 |
3.487 |
-0.639 |
| C2H4 |
Ethylene |
3.552 |
4.188 |
-0.635 |
| C3H6 |
Cyclopropane |
5.034 |
5.640 |
-0.606 |
| CH3CH2OH |
Ethanol |
4.527 |
5.112 |
-0.585 |
| CH3OCH3 |
Dimethyl ether |
4.587 |
5.160 |
-0.572 |
| CF4 |
Carbon tetrafluoride |
2.274 |
2.824 |
-0.551 |
| HCOOH |
Formic acid |
2.804 |
3.319 |
-0.515 |
| H2CO |
Formaldehyde |
2.260 |
2.770 |
-0.510 |
| B |
Boron atom |
2.530 |
3.030 |
-0.500 |
| C |
Carbon atom |
1.268 |
1.760 |
-0.492 |
| NH3 |
Ammonia |
1.613 |
2.103 |
-0.489 |
| H2O |
Water |
1.037 |
1.501 |
-0.464 |
| O2 |
Oxygen diatomic |
1.121 |
1.562 |
-0.441 |
| NO |
Nitric oxide |
1.274 |
1.698 |
-0.424 |
| CH3NH2 |
methyl amine |
3.347 |
3.754 |
-0.406 |
| O |
Oxygen atom |
0.397 |
0.802 |
-0.405 |
| CO2 |
Carbon dioxide |
2.112 |
2.507 |
-0.395 |
| H |
Hydrogen atom |
0.281 |
0.667 |
-0.386 |
| N |
Nitrogen atom |
0.716 |
1.100 |
-0.384 |
| CH2CCH2 |
allene |
5.309 |
5.690 |
-0.381 |
| C6H14 |
Hexane |
11.092 |
11.447 |
-0.355 |
| CH3F |
Methyl fluoride |
2.201 |
2.540 |
-0.339 |
| CH3COCH3 |
Acetone |
5.758 |
6.096 |
-0.338 |
| CH3OH |
Methyl alcohol |
2.749 |
3.081 |
-0.332 |
| F |
Fluorine atom |
0.240 |
0.557 |
-0.317 |
| C5H12 |
Pentane |
9.293 |
9.579 |
-0.286 |
| CO |
Carbon monoxide |
1.668 |
1.953 |
-0.285 |
| N2 |
Nitrogen diatomic |
1.427 |
1.710 |
-0.283 |
| CH3NHCH3 |
Dimethylamine |
5.195 |
5.447 |
-0.252 |
| C2H6 |
Ethane |
3.992 |
4.226 |
-0.234 |
| CH3CHO |
Acetaldehyde |
4.066 |
4.278 |
-0.212 |
| CH4 |
Methane |
2.241 |
2.448 |
-0.207 |
| HD |
Deuterium hydride |
0.595 |
0.791 |
-0.196 |
| H2 |
Hydrogen diatomic |
0.595 |
0.787 |
-0.192 |
| D2 |
Deuterium diatomic |
0.595 |
0.783 |
-0.188 |
| CH3CH2CH2CH3 |
Butane |
7.517 |
7.688 |
-0.171 |
| C3H8 |
Propane |
5.752 |
5.921 |
-0.169 |
| SO2 |
Sulfur dioxide |
3.091 |
3.219 |
-0.128 |
| He |
Helium atom |
0.095 |
0.208 |
-0.113 |
| N(CH3)3 |
Trimethylamine |
7.069 |
7.076 |
-0.007 |
| Be |
Beryllium atom |
6.127 |
5.600 |
0.527 |
