III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C4H6N+ (pyrrole, protonated)
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 | -0.002033 | -0.008527 | -0.008527 | -0.006608 | -0.022984 | -0.024009 | -0.024613 | -0.093453 | -0.094399 | -0.041019 | -0.085482 | -0.012531 | -0.077089 | -0.014451 | -0.091736 |
MP3=FULL | -0.022580 | -0.024237 | -0.089317 | -0.011784 | -0.079261 | |||||||||||
MP4=FULL | -0.008168 | -0.022651 | -0.098411 | -0.011765 | -0.079707 | -0.013666 | -0.095570 | |||||||||
B2PLYP=FULL | -0.000614 | -0.002549 | -0.002549 | -0.001970 | -0.006796 | -0.007091 | -0.007268 | -0.026720 | -0.027003 | -0.011939 | -0.024467 | -0.003731 | -0.022377 | -0.004300 | -0.026522 | |
Coupled Cluster | CCSD=FULL | -0.022321 | -0.040982 | -0.089176 | -0.011510 | -0.078867 | -0.018447 | -0.096182 | ||||||||
CCSD(T)=FULL | 0.013081 | -0.089775 | -0.011695 | -0.079559 | -0.013587 | -0.051555 | ||||||||||
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 |