III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For SOF4 (Sulfur tetrafluoride oxide)
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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001444 | -0.015377 | -0.023199 | -0.009455 | -0.027113 | -0.027113 | -0.029700 | -0.214799 | -0.214799 | -0.057052 | -0.115637 | -0.019098 | -0.104118 | -0.024975 | -0.117291 | |
MP3=FULL | -0.025732 | -0.028295 | -0.116629 | -0.017669 | -0.102804 | -0.166262 | |||||||||||
MP4=FULL | -0.014034 | -0.025860 | -0.215690 | -0.017652 | -0.103514 | -0.023449 | -0.168079 | ||||||||||
B2PLYP=FULL | -0.000439 | -0.004536 | -0.006909 | -0.002786 | -0.008005 | -0.008005 | -0.008754 | -0.061175 | -0.061175 | -0.016743 | -0.032893 | -0.005618 | -0.030198 | -0.007354 | -0.033924 | -0.048563 | |
Coupled Cluster | CCSD=FULL | -0.025489 | -0.055382 | -0.116301 | -0.017380 | -0.102237 | -0.023244 | -0.165785 | |||||||||
CCSD(T)=FULL | -0.025890 | -0.117214 | -0.017691 | -0.103528 | -0.023565 | -0.167707 | |||||||||||
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 | cc-pV(T+d)Z |