III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H8 (1,3-Pentadiene, (Z)-)
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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002251 | -0.008281 | -0.008281 | -0.006677 | -0.025668 | -0.025308 | -0.025724 | -0.094590 | -0.093949 | -0.038436 | -0.084973 | -0.012733 | -0.078594 | -0.078594 |
MP3=FULL | -0.022044 | -0.036289 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.023737 | -0.080895 | ||||||||||||
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 | cc-pV(T+d)Z |