III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For ClONO (chlorine 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 | -0.000441 | -0.009791 | -0.017253 | -0.006003 | -0.018561 | -0.018561 | -0.020093 | -0.105105 | -0.105105 | -0.042662 | -0.078347 | -0.012388 | -0.071736 | -0.014671 | -0.079978 |
MP3=FULL | -0.017142 | -0.018658 | -0.078745 | -0.011102 | -0.070437 | |||||||||||
MP4=FULL | -0.009055 | -0.017190 | -0.105971 | -0.011131 | -0.070569 | |||||||||||
B2PLYP=FULL | -0.000131 | -0.002916 | -0.005149 | -0.001779 | -0.005503 | -0.005503 | -0.005955 | -0.029972 | -0.029972 | -0.012500 | -0.022449 | -0.003685 | -0.021024 | -0.004356 | -0.023401 | |
Coupled Cluster | CCSD=FULL | -0.016841 | -0.040271 | -0.078359 | -0.010829 | -0.069715 | -0.013009 | -0.078598 | ||||||||
CCSD(T)=FULL | -0.017141 | -0.079119 | -0.011088 | -0.070719 | ||||||||||||
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 |