III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2NN (diazomethane)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000845 | -0.005275 | -0.005275 | -0.003726 | -0.011804 | -0.012143 | -0.012803 | -0.056303 | -0.056448 | -0.024516 | -0.007229 | -0.043480 | -0.043480 | -0.107083 | -0.147397 |
MP3=FULL | -0.469609 | -0.021111 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.011387 | -0.006693 | -0.044523 | -0.112584 | -0.153417 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |