III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AsH2+ (Arsenic dihydride cation)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000511 | -0.003726 | -0.010583 | -0.012512 | -0.033430 | -0.034712 | -0.035332 | -0.382841 | -0.383934 | -0.101948 | -0.100201 | -0.010023 | -0.054896 | -0.080374 | -0.011915 | -0.060139 | -0.084617 |
MP4=FULL | -0.003598 | -0.033708 | -0.366370 | -0.009820 | -0.053381 | -0.011688 | -0.058333 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.032335 | -0.087001 | -0.009092 | -0.048734 | -0.070596 | -0.010804 | -0.053435 | -0.074165 | |||||||||
CCSD(T)=FULL | -0.033403 | -0.089471 | -0.009594 | -0.050746 | -0.072828 | -0.011394 | -0.055488 | -0.076425 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |