III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C6H3F3 (Benzene trifluoride 123)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002786 | -0.015788 | -0.015788 | -0.011471 | -0.037594 | -0.038097 | -0.039930 | -0.169510 | -0.169936 | -0.066431 | -0.153603 | -0.021252 | -0.131596 |
MP4=FULL | -0.036897 | -0.175640 | -0.019860 | |||||||||||
B2PLYP=FULL | -0.000842 | -0.004678 | -0.004678 | -0.003401 | -0.011079 | -0.011223 | -0.011751 | -0.048215 | -0.048343 | -0.019307 | -0.043724 | -0.006279 | -0.038042 | |
Coupled Cluster | CCSD=FULL | -0.036311 | ||||||||||||
CCSD(T)=FULL | -0.036760 | |||||||||||||
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 |