III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C10H22 (Decane)
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 | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.004771 | -0.016774 | -0.016774 | -0.013674 | -0.048181 | -0.052112 | -0.052851 | -0.186413 | -0.189440 | -0.089692 | -0.171151 | -0.026684 | -0.161658 | -0.031352 | -0.192875 |
MP4=FULL | -0.009875 | -0.047933 | ||||||||||||||
B2PLYP=FULL | -0.001445 | -0.005021 | -0.005021 | -0.004085 | -0.014242 | -0.015368 | -0.015587 | -0.053374 | -0.054280 | -0.026026 | -0.049080 | -0.007950 | -0.046852 | -0.009332 | -0.055720 | |
Coupled Cluster | CCSD(T)=FULL | -0.047834 | ||||||||||||||
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 | aug-cc-pVTZ |