III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H6O (3-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 | -0.002365 | -0.010314 | -0.010314 | -0.007941 | -0.027396 | -0.028451 | -0.029251 | -0.112323 | -0.113233 | -0.047538 | -0.102548 | -0.015016 | -0.091734 | -0.017496 |
MP3=FULL | -0.026909 | -0.042476 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.107556 | -0.049075 | -0.093750 | -0.013046 | ||||||||||
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 |