National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for mPW1PW91/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 34.186 39.999 -5.813
Li Lithium atom 21.911 24.330 -2.419
PCl3 Phosphorus trichloride 8.726 10.634 -1.908
CS2 Carbon disulfide 6.962 8.749 -1.787
CCl4 Carbon tetrachloride 8.639 10.002 -1.363
Cl2 Chlorine diatomic 3.366 4.610 -1.244
Cl2 Chlorine diatomic 3.366 4.610 -1.244
BrCN Cyanogen bromide 4.616 5.824 -1.207
Br2 Bromine diatomic 5.229 6.431 -1.202
PF3 Phosphorus trifluoride 3.245 4.414 -1.169
CH3Br methyl bromide 4.493 5.610 -1.117
CH3SCH3 Dimethyl sulfide 6.507 7.550 -1.043
HBr hydrogen bromide 2.576 3.616 -1.040
CF2Cl2 difluorodichloromethane 5.339 6.370 -1.031
CF3Cl Methane, chlorotrifluoro- 3.753 4.740 -0.987
CH2F2 Methane, difluoro- 2.213 3.200 -0.987
C5H5N Pyridine 8.522 9.493 -0.971
CFCl3 Trichloromonofluoromethane 6.979 7.931 -0.952
C6H5F Fluorobenzene 9.253 10.200 -0.947
H2S Hydrogen sulfide 2.766 3.631 -0.865
Cl Chlorine atom 1.316 2.180 -0.864
H2S Hydrogen sulfide 2.767 3.631 -0.864
CH3Cl Methyl chloride 3.608 4.416 -0.808
SO2 Sulfur dioxide 3.133 3.882 -0.749
HCl Hydrogen chloride 1.766 2.515 -0.748
PF5 Phosphorus pentafluoride 3.225 3.948 -0.723
NO2 Nitrogen dioxide 2.191 2.910 -0.720
Ar Argon atom 0.987 1.664 -0.678
C2N2 Cyanogen 4.360 5.015 -0.655
C2N2 Cyanogen 4.360 5.015 -0.654
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
N2O Nitrous oxide 2.375 2.998 -0.623
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
O2 Oxygen diatomic 1.052 1.562 -0.510
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
NH3 Ammonia 1.618 2.103 -0.485
HCN Hydrogen cyanide 2.114 2.593 -0.479
H2O Water 1.041 1.501 -0.460
HCN Hydrogen cyanide 2.136 2.593 -0.457
C Carbon atom 1.314 1.760 -0.446
O2 Oxygen diatomic 1.127 1.562 -0.434
O2 Oxygen diatomic 1.128 1.562 -0.434
NO Nitric oxide 1.280 1.698 -0.418
C7H16 heptane 12.873 13.288 -0.414
B Boron atom 2.616 3.030 -0.414
CH3NH2 methyl amine 3.346 3.754 -0.408
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
SiH4 Silane 4.406 4.777 -0.371
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
CH3OH Methyl alcohol 2.749 3.081 -0.332
F Fluorine atom 0.241 0.557 -0.316
PH3 Phosphine 3.926 4.237 -0.311
PH3 Phosphine 3.927 4.237 -0.310
C5H12 Pentane 9.272 9.579 -0.307
C2H6 Ethane 3.943 4.226 -0.283
N2 Nitrogen diatomic 1.432 1.710 -0.278
N2 Nitrogen diatomic 1.432 1.710 -0.278
CO Carbon monoxide 1.675 1.953 -0.278
CO Carbon monoxide 1.676 1.953 -0.277
CH3NHCH3 Dimethylamine 5.188 5.447 -0.260
CH3CH2CH2CH3 Butane 7.435 7.688 -0.253
C2H6 Ethane 3.982 4.226 -0.244
C8H18 Octane 14.689 14.922 -0.233
Ne Neon atom 0.155 0.381 -0.226
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
CH4 Methane 2.237 2.448 -0.211
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
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
CO Carbon monoxide 1.861 1.953 -0.092
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
SiF4 Silicon tetrafluoride 2.833 2.697 0.136
Be Beryllium atom 6.367 5.600 0.767
Be Beryllium atom 6.367 5.600 0.767