III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For H3PO (Phosphine oxide)
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002246 | -0.007815 | -0.014918 | -0.004788 | -0.014024 | -0.015120 | -0.016161 | -0.142116 | -0.142779 | -0.029938 | -0.047470 | -0.010830 | -0.058296 | -0.083881 | -0.013301 | -0.064283 | -0.086474 | -0.118521 | -0.124463 |
MP3=FULL | -0.013500 | -0.015623 | -0.047602 | -0.010244 | -0.057854 | -0.118839 | -0.124884 | |||||||||||||
MP4=FULL | -0.007370 | -0.013696 | -0.143367 | -0.010357 | -0.058812 | -0.012853 | -0.064949 | -0.120478 | -0.126558 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.013366 | -0.047506 | -0.010089 | -0.057709 | -0.084456 | -0.012532 | -0.063817 | -0.118651 | -0.124683 | ||||||||||
CCSD(T)=FULL | -0.013670 | -0.048165 | -0.010346 | -0.058743 | -0.085823 | -0.012839 | -0.064877 | -0.088409 | -0.120252 | -0.126321 | ||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z |