34
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
Table 2.8
Mulliken and NPA (natural population analysis), AIM (atoms in molecules) atomic net charges of formaldehyde
Atom
Calc method/basis set
DFT/B3LYP/STO-3G
DFT/B3LYP/3-21G
DFT/B3LYP/6-31G**
DFT/B3LYP/6-311+G**
C
Mulliken
0.0211
0.0607
0.1762
0.0185
NPA
0.1165
0.1371
0.2211
0.2896
AIM
0.8285
0.6798
1.1034
1.0060
O
Mulliken
−0.1512
−0.3750
−0.3397
−0.2418
NPA
−0.1535
−0.4187
−0.4945
−0.4926
AIM
−0.8348
−0.7917
−1.1139
−1.0557
H
Mulliken
0.0650
0.1571
0.0817
0.1117
NPA
0.0185
0.1408
0.1367
0.1015
AIM
0.0032
0.0560
0.0053
0.0249
H
Mulliken
0.0650
0.1571
0.0817
0.1117
NPA
0.0185
0.1408
0.1367
0.1015
AIM
0.0032
0.0560
0.0053
0.0249