III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CHBr (bromomethylene)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000337 | -0.004822 | -0.011689 | -0.011693 | -0.031433 | -0.031603 | -0.032402 | -0.412494 | -0.412646 | -0.088904 | -0.081812 | -0.009906 | -0.058115 | -0.107216 | -0.012224 | -0.064973 | -0.109682 |
MP3=FULL | -0.029454 | -0.048474 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.030153 | -0.009133 | -0.054878 | -0.101736 | -0.011376 | -0.061608 | -0.079694 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |