III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For H2O3 (Hydrogen trioxide)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000281 | -0.005449 | -0.005449 | -0.003132 | -0.007266 | -0.007522 | -0.008243 | -0.055915 | -0.056135 | -0.020866 | -0.051294 | -0.006397 | -0.038665 | -0.089586 | -0.007199 | -0.044109 |
MP3=FULL | -0.006609 | -0.023812 | |||||||||||||||
MP4=FULL | -0.005030 | -0.006619 | -0.056946 | -0.005773 | -0.038468 | -0.006553 | -0.044168 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.006490 | -0.052227 | -0.005657 | -0.038057 | -0.091028 | -0.006411 | -0.043828 | |||||||||
CCSD(T)=FULL | -0.006574 | -0.052493 | -0.005739 | -0.038382 | -0.091880 | -0.006510 | -0.044105 | ||||||||||
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 |