III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For K2O2 (dipotassium dioxide)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.028912 | -0.014354 | -0.021046 | -0.002068 | -0.005074 | -0.005074 | -0.005706 | -0.251778 | -0.251778 | -0.015646 | -0.304084 | -0.120537 |
B2PLYP=FULL | -0.009578 | -0.004141 | -0.007842 | -0.000601 | -0.001472 | -0.001472 | -0.001655 | -0.071289 | -0.071289 | -0.004505 | -0.086445 | -0.034261 | |
Coupled Cluster | CCSD=FULL | -0.004524 | -0.015303 | -0.295883 | -0.128742 | ||||||||
CCSD(T)=FULL | -0.004590 | -0.298470 | -0.126812 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP |