III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C3H7+ (cyclopropane, protonated)
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-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001344 | -0.004845 | -0.004845 | -0.003907 | -0.013966 | -0.015243 | -0.015412 | -0.055353 | -0.056338 | -0.024223 | -0.050975 | -0.007732 | -0.047485 | -0.084686 | -0.008970 | -0.056034 | -0.086786 |
MP3=FULL | -0.013821 | -0.015276 | -0.053431 | -0.007314 | -0.048968 | |||||||||||||
MP4=FULL | -0.004652 | -0.013866 | -0.058894 | -0.007287 | -0.049281 | -0.008518 | -0.058619 | |||||||||||
B2PLYP=FULL | -0.000407 | -0.001451 | -0.001451 | -0.001167 | -0.004125 | -0.004492 | -0.004543 | -0.015833 | -0.016125 | -0.007018 | -0.014611 | -0.002301 | -0.013749 | -0.002670 | -0.016183 | |||
Coupled Cluster | CCSD=FULL | -0.008352 | -0.058041 | |||||||||||||||
CCSD(T)=FULL | -0.013834 | -0.053698 | -0.007245 | -0.049182 | -0.089077 | -0.008473 | -0.058511 | |||||||||||
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-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |