III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For HCONHCH3 (N-methylformamide)
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 | -0.001174 | -0.006954 | -0.006954 | -0.004917 | -0.015867 | -0.016738 | -0.017356 | -0.074803 | -0.076124 | -0.032688 | -0.068608 | -0.009947 | -0.059615 | -0.011548 | -0.069182 |
MP3=FULL | -0.015391 | -0.016910 | -0.071256 | -0.009326 | -0.060698 | |||||||||||
MP4=FULL | -0.006621 | -0.015445 | -0.078224 | -0.009294 | -0.061077 | -0.010887 | -0.071363 | |||||||||
B2PLYP=FULL | -0.000356 | -0.002064 | -0.002064 | -0.001456 | -0.004674 | -0.004927 | -0.005106 | -0.021285 | -0.021516 | -0.009528 | -0.019543 | -0.002938 | -0.017244 | -0.003410 | -0.019947 | |
Coupled Cluster | CCSD=FULL | -0.015242 | -0.032968 | -0.071139 | -0.009131 | -0.060557 | -0.010697 | -0.070865 | ||||||||
CCSD(T)=FULL | -0.015422 | -0.071544 | -0.009253 | -0.061239 | -0.010835 | -0.070121 | ||||||||||
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 |