III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)
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 | -0.002153 | -0.023822 | -0.046444 | -0.016238 | -0.057203 | -0.057203 | -0.060578 | -0.261292 | -0.261291 | -0.118885 | -0.185661 | -0.033182 | -0.189825 |
MP3=FULL | -0.053686 | -0.079146 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.054154 | -0.121904 | -0.030056 | -0.188011 | |||||||||
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 |