III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C4H8 (methylcyclopropane)
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 | -0.001912 | -0.006674 | -0.006674 | -0.005390 | -0.019207 | -0.020652 | -0.020903 | -0.074662 | -0.075819 | -0.033933 | -0.068381 | -0.010547 | -0.064099 | -0.012347 | -0.075379 |
MP3=FULL | -0.018983 | -0.020685 | -0.071628 | -0.009949 | -0.066082 | |||||||||||
MP4=FULL | -0.006389 | -0.019071 | -0.079251 | -0.009933 | -0.066546 | -0.011720 | -0.078441 | |||||||||
B2PLYP=FULL | -0.000579 | -0.001999 | -0.001999 | -0.001611 | -0.005678 | -0.006092 | -0.006167 | -0.021381 | -0.021728 | -0.009875 | -0.019609 | -0.003145 | -0.018596 | -0.003678 | -0.021787 | |
Coupled Cluster | CCSD=FULL | -0.018814 | -0.034091 | -0.071568 | -0.009732 | -0.065845 | -0.011490 | -0.078035 | ||||||||
CCSD(T)=FULL | -0.019029 | -0.095156 | -0.009874 | -0.066420 | -0.011654 | |||||||||||
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 |