HF

−4.49

−0.90

−0.37

1.00

−0.09

1.54

−5.50

3.49

−0.48

105.35

99.77

B3LYP

−1.57

−0.24

−0.62

−1.72

−13.08

5.80

−8.71

4.16

1.09

511.67

489.88

B3PW91

−1.25

−0.24

−0.50

−1.12

−13.10

5.99

−9.01

3.97

0.43

521.97

499.87