HF/6-311+G(d,p)

N2・・・HF

N6・・・HF

N8・・・HF

DP_1

−9.018

−29.389

−0.256

−10.472

−28.951

−1.840

−5.521

−26.276

2.314

DP_2

−8.956

−29.275

−0.227

−10.384

−28.932

−1.758

−5.432

−26.256

2.396

DP_3

−8.910

−29.201

−0.203

−10.361

−28.915

−1.740

−5.410

−26.265

2.421

B3PW91/6-311+G(d,p)

N2・・・HF

N6・・・HF

N8・・・HF

DP_1

−12.847

−30.714

−3.689

−13.463

−29.563

−4.649

−6.987

−27.234

1.133

DP_2

−12.745

−30.154

−3.755

−13.389

−29.816

−4.500

−6.893

−27.678

1.359

DP_3

−12.681

−43.230

0.208

−13.334

−41.535

−0.951

−6.878

−39.624

4.936