III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For SO2H+ (protonated sulfur dioxide)
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 | -0.001121 | -0.009217 | -0.017226 | -0.005649 | -0.017628 | -0.017758 | -0.019058 | -0.157983 | -0.158092 | -0.039385 | -0.063486 | -0.011828 | -0.062257 | -0.014559 | -0.069075 |
MP3=FULL | -0.016642 | -0.018064 | -0.063651 | -0.010948 | -0.061372 | |||||||||||
MP4=FULL | -0.008491 | -0.016641 | -0.158304 | -0.010864 | -0.061785 | -0.013546 | -0.068770 | |||||||||
B2PLYP=FULL | -0.000349 | -0.002764 | -0.005188 | -0.001690 | -0.005265 | -0.005303 | -0.005691 | -0.045290 | -0.045322 | -0.011681 | -0.018300 | -0.003540 | -0.018327 | -0.004361 | -0.020282 | |
Coupled Cluster | CCSD=FULL | -0.016321 | -0.037766 | -0.063259 | -0.010650 | -0.060783 | -0.013362 | -0.067821 | ||||||||
CCSD(T)=FULL | -0.016654 | -0.064018 | -0.010902 | -0.061787 | -0.013630 | -0.068825 | ||||||||||
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 |