III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3SeCH3 (dimethylselenide)
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 | -0.001051 | -0.006930 | -0.013978 | -0.015077 | -0.043724 | -0.044938 | -0.045853 | -0.416063 | -0.416982 | -0.117819 | -0.104003 | -0.015237 | -0.082203 | -0.018291 | -0.096132 |
MP3=FULL | -0.041175 | -0.043261 | -0.093217 | -0.013671 | -0.075718 | |||||||||||
MP4=FULL | -0.006658 | -0.042867 | -0.398941 | -0.014578 | -0.081663 | -0.017630 | -0.094954 | |||||||||
B2PLYP=FULL | -0.000327 | -0.002098 | -0.004285 | -0.004522 | -0.013567 | -0.013917 | -0.014188 | -0.122804 | -0.123078 | -0.036357 | -0.030725 | -0.004670 | -0.024466 | -0.005593 | -0.028437 | |
Coupled Cluster | CCSD=FULL | -0.041427 | -0.110080 | -0.096437 | -0.013730 | -0.077458 | -0.016585 | -0.090994 | ||||||||
CCSD(T)=FULL | -0.042432 | -0.098612 | -0.014282 | -0.079510 | -0.017239 | -0.093142 | ||||||||||
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 |