III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)
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 | -0.000975 | -0.009541 | -0.017017 | -0.006417 | -0.021811 | -0.022544 | -0.023694 | -0.105036 | -0.105688 | -0.042481 | -0.078370 | -0.013392 | -0.078432 | -0.015925 | -0.088777 |
MP3=FULL | -0.020599 | -0.022456 | -0.079165 | -0.012104 | -0.077326 | |||||||||||
MP4=FULL | -0.008928 | -0.020880 | -0.107464 | -0.012287 | -0.078376 | -0.014802 | -0.087898 | |||||||||
B2PLYP=FULL | -0.000295 | -0.002860 | -0.005093 | -0.001921 | -0.006477 | -0.006687 | -0.007024 | -0.030048 | -0.030241 | -0.012470 | -0.022549 | -0.003998 | -0.022920 | -0.004750 | -0.025851 | |
Coupled Cluster | CCSD=FULL | -0.020441 | -0.040054 | -0.079075 | -0.011936 | -0.077059 | -0.014366 | -0.087943 | ||||||||
CCSD(T)=FULL | -0.020793 | -0.079823 | -0.012212 | -0.078166 | -0.014694 | -0.050314 | ||||||||||
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 |