III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H6O (2-methylfuran)
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 | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002366 | -0.010290 | -0.010290 | -0.007919 | -0.027420 | -0.028472 | -0.029295 | -0.112343 | -0.113244 | -0.047867 | -0.102519 | -0.015011 | -0.091753 | -0.017541 |
MP3=FULL | -0.026936 | -0.042723 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.026990 | 0.028397 | ||||||||||||
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 | aug-cc-pVDZ |