III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BBr (Boron monobromide)
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 | -0.000560 | -0.004509 | -0.011604 | -0.011669 | -0.031663 | -0.031663 | -0.032492 | -0.411933 | -0.411933 | -0.088121 | -0.080526 | -0.009363 | -0.055605 | -0.103289 | -0.011699 | -0.061165 | -0.105437 |
MP4=FULL | -0.004266 | -0.030774 | -0.389186 | -0.008853 | -0.053949 | -0.011192 | -0.059439 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.029728 | -0.073201 | -0.008173 | -0.050465 | -0.095488 | -0.010325 | -0.055777 | -0.097514 | |||||||||
CCSD(T)=FULL | -0.030430 | -0.075154 | -0.008605 | -0.052277 | -0.097926 | -0.010858 | -0.057632 | -0.099966 | ||||||||||
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 |