III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For ONONO (Nitrosyl nitrite)
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000647 | -0.008952 | -0.008952 | -0.005441 | -0.014005 | -0.014004 | -0.015597 | -0.093202 | -0.093202 | -0.037077 | -0.085155 | -0.010516 | -0.064304 | -0.012206 | -0.074782 |
MP3=FULL | -0.013097 | -0.014695 | -0.087575 | -0.009647 | -0.065009 | |||||||||||
MP4=FULL | -0.008324 | -0.012867 | -0.095036 | -0.009506 | -0.064283 | -0.011137 | -0.075275 | |||||||||
Coupled Cluster | CCSD=FULL | -0.012813 | -0.087171 | -0.009346 | -0.064093 | -0.010996 | -0.075432 | |||||||||
CCSD(T)=FULL | -0.012950 | -0.087654 | -0.009478 | -0.064540 | -0.011129 | -0.075747 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |