III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For H2SeO4 (Selenic acid)
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 | -0.000689 | -0.011646 | -0.019039 | -0.018402 | -0.048637 | -0.048978 | -0.051888 | -0.447465 | -0.447798 | -0.139265 | -0.141217 | -0.020737 | -0.107697 | -0.027012 | -0.126546 |
MP3=FULL | -0.045842 | -0.111087 | ||||||||||||||
MP4=FULL | -0.011084 | -0.047518 | -0.431698 | -0.019276 | -0.100929 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.046104 | -0.133387 | -0.018618 | -0.101464 | |||||||||||
CCSD(T)=FULL | -0.047288 | -0.135643 | -0.019186 | -0.104279 | ||||||||||||
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 |