III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NH3BF3 (Amminetrifluoroboron)
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 | -0.000825 | -0.008819 | -0.008819 | -0.005862 | -0.016391 | -0.016936 | -0.018201 | -0.093287 | -0.093757 | -0.035481 | -0.084713 | -0.011474 | -0.069101 | -0.013852 | -0.080745 |
MP3=FULL | -0.015715 | -0.017541 | -0.087226 | -0.010664 | -0.069537 | |||||||||||
MP4=FULL | -0.008277 | -0.015956 | -0.096105 | -0.010721 | -0.069829 | -0.013151 | -0.082370 | |||||||||
B2PLYP=FULL | -0.000252 | -0.002588 | -0.002588 | -0.001727 | -0.004820 | -0.004976 | -0.005339 | -0.026364 | -0.026503 | -0.010246 | -0.023966 | -0.003352 | -0.019864 | -0.004059 | -0.023160 | |
Coupled Cluster | CCSD=FULL | -0.015685 | -0.035337 | -0.087195 | -0.010538 | -0.069223 | -0.012929 | -0.081726 | ||||||||
CCSD(T)=FULL | -0.015868 | -0.087580 | -0.010656 | -0.069782 | -0.013070 | -0.045629 | ||||||||||
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 |