III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C3H4N2 (1H-Imidazole)
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 | -0.001775 | -0.008680 | -0.008680 | -0.006456 | -0.021964 | -0.022640 | -0.023361 | -0.094005 | -0.094660 | -0.042230 | -0.085879 | -0.012413 | -0.075573 | -0.014544 | -0.088815 |
MP3=FULL | -0.021428 | -0.022849 | -0.089454 | -0.011627 | -0.077489 | |||||||||||
MP4=FULL | -0.008296 | -0.021499 | -0.098349 | -0.011605 | -0.077831 | -0.013719 | -0.092122 | |||||||||
B2PLYP=FULL | -0.000535 | -0.002589 | -0.002589 | -0.001921 | -0.006488 | -0.006682 | -0.006894 | -0.026835 | -0.027031 | -0.012276 | -0.024540 | -0.003687 | -0.021934 | -0.004320 | -0.025677 | |
Coupled Cluster | CCSD=FULL | -0.021193 | -0.042298 | -0.089309 | -0.011375 | -0.077093 | -0.013459 | -0.091164 | ||||||||
CCSD(T)=FULL | -0.021444 | -0.089878 | -0.011542 | -0.077727 | -0.013642 | -0.043489 | ||||||||||
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 |