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. Author manuscript; available in PMC: 2012 Dec 10.
Published in final edited form as: J Chem Theory Comput. 2011 Mar 3;7(4):852–856. doi: 10.1021/ct1006373

Table 3. Polarizabilities and mean unsigned percentage errors in polarizabilities (Å3).

Basis N1+ N2 acetaldehyde dimethyl sulfide vinyl alcohol MUPE
referencea 4.59 7.39 4.85 0b
STO-3G 5 1.76 2.63 1.96 62
STO-3G+ 9 3.06 5.29 3.68 32
STO-3G++ 10 3.08 5.61 3.78 29
STO-3G(,P) 8 3.15 5.17 3.46 32
STO-3G+(,P) 12 3.93 6.83 4.47 14
STO-3G++(,P) 13 3.92 6.95 4.49 14
STO-3G(,p) 8 2.03 3.06 2.22 56
STO-3G(,Pp) 11 3.23 5.31 3.55 31
STO-3G(D,P) 13 3.59 5.98 3.97 21
STO-3G(P,P) 11 3.73 6.26 4.09 21
STO-3G(S,P) 9 3.55 5.69 3.96 24
3-21G 10 3.11 5.10 3.07 36
3-21+G 14 3.64 5.78 3.88 23
3-21++G 15 3.69 5.92 3.93 22
3-21G(,P) 13 3.50 5.88 3.67 25
3-21+G(,P) 17 3.94 6.46 4.32 15
3-21++G(,P) 18 3.96 6.54 4.33 14
3-21G(,p) 13 3.23 5.32 3.21 33
3-21G(,pP) 16 3.55 5.95 3.73 24
3-21G(D,P) 18 3.86 6.40 4.21 15
STO-3G(d) 10 1.95 2.87 2.16 57
3-21G(d) 15 N/A N/A 3.18 33
3-21+G(d) 19 3.70 N/A 4.00 20
3-(21,3,3)G 6 1.94 5.10 2.16 54
cc-pVDZ 18 3.49 5.58 3.57 26
aug-cc-pVDZ 31 4.18 6.86 4.59 8
3-(21,21,3)G 9 2.43 4.05 2.59 47
3-(21,3,21)G 7 3.51 5.06 3.35 29
3-(21,3,3)G(,P) 9 4.34 6.47 4.45 11
3-(3,21,21)G 9 4.22 5.95 3.92 21
aug′-cc-pVDZ 28 4.13 6.77 4.53 9
aug″-cc-pVDZ 15 3.71 5.91 3.97 21
STO-3G(,P!) 5, 8 1.76 2.63 2.18 58
STO-3G(,P*) 5, 8 2.20 2.20 3.46 48
STO-3G(,P′) 8 2.99 5.23 3.59 32
STO-3G(,P″) 8 3.13 5.22 3.50 32
MNDO 5 2.72 3.94 3.04 42
AM1 5 2.83 4.31 3.09 41
PM3 5 2.60 3.96 2.87 44
RM1 5 2.70 4.36 3.01 42
PM6 5 2.03 3.24 2.35 56
a

from Table 1

b

by definition