III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3OH2+ (Methanol, protonated)
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 | -0.000555 | -0.003489 | -0.003489 | -0.002367 | -0.007111 | -0.007921 | -0.008146 | -0.037094 | -0.037728 | -0.014746 | -0.034203 | -0.005012 | -0.029959 | -0.058943 | -0.005672 | -0.034337 | -0.060070 |
MP3=FULL | -0.006864 | -0.011364 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.006871 | -0.035565 | -0.004651 | -0.030590 | -0.061298 | -0.005301 | -0.035315 | -0.062484 | |||||||||
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 |