III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3N3 (methyl azide)
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 | -0.001069 | -0.007004 | -0.007004 | -0.004864 | -0.015062 | -0.015599 | -0.016423 | -0.074934 | -0.075359 | -0.033844 | -0.068648 | -0.009608 | -0.057569 | -0.010885 | -0.067927 |
MP3=FULL | -0.014525 | -0.015897 | -0.071202 | -0.008971 | -0.058900 | |||||||||||
MP4=FULL | -0.006630 | -0.014466 | -0.077853 | -0.008877 | -0.058823 | -0.010145 | -0.069933 | |||||||||
B2PLYP=FULL | -0.000320 | -0.002081 | -0.002081 | -0.001441 | -0.004448 | -0.004602 | -0.004842 | -0.021330 | -0.021458 | -0.009818 | -0.019561 | -0.002846 | -0.016721 | -0.003226 | -0.019660 | |
Coupled Cluster | CCSD=FULL | -0.014314 | -0.034064 | -0.071027 | -0.008739 | -0.058425 | -0.009987 | -0.069573 | ||||||||
CCSD(T)=FULL | -0.014469 | -0.071469 | -0.008856 | -0.058888 | -0.010118 | -0.070034 | ||||||||||
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 |