III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For H2S- (Hydrogen sulfide anion)
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 | -0.000291 | -0.005149 | -0.012763 | -0.003052 | -0.010324 | -0.010674 | -0.011263 | -0.119923 | -0.120484 | -0.019632 | -0.028297 | -0.006834 | -0.034885 | -0.059119 | -0.008450 | -0.016381 | -0.060420 |
MP3=FULL | -0.009730 | -0.027062 | ||||||||||||||||
MP4=FULL | -0.004763 | -0.009701 | -0.119865 | -0.006223 | -0.034300 | -0.007876 | -0.038428 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.009464 | -0.027369 | -0.006020 | -0.033392 | -0.057564 | -0.007586 | -0.037485 | -0.058893 | |||||||||
CCSD(T)=FULL | -0.009693 | -0.027874 | -0.006221 | -0.034190 | -0.058755 | -0.007843 | -0.038315 | -0.060091 | ||||||||||
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 |