方法 | d | b | d-b | r |
HF | 0.315 | 0.125 | 0.191 | −0.370 |
MP2 | 0.310 | 0.117 | 0.192 | −0.328 |
CCSD | 0.296 | 0.108 | 0.189 | −0.322 |
BLYP (0%) | 0.359 | 0.164 | 0.195 | −0.220 |
PBE (0%) | 0.357 | 0.169 | 0.188 | −0.253 |
B3LYP (20%) | 0.352 | 0.159 | 0.193 | −0.253 |
PBE0 (25%) | 0.346 | 0.160 | 0.186 | −0.293 |
BH&HLYP (50%) | 0.340 | 0.147 | 0.193 | −0.295 |
M06-2X (54%) | 0.335 | 0.153 | 0.182 | −0.307 |
wB97XD (22.2%/100%)a | 0.342 | 0.151 | 0.192 | −0.302 |
M06-HF (100%) | 0.318 | 0.135 | 0.183 | −0.361 |