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 |