III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C5H6N+ (Pyridinium)
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 | -0.002538 | -0.010262 | -0.010262 | -0.008021 | -0.028264 | -0.029271 | -0.030003 | -0.112445 | -0.113330 | -0.049649 | -0.102615 | -0.015172 | -0.093247 | -0.017414 | -0.110595 |
MP3=FULL | -0.027816 | -0.029584 | -0.107262 | -0.014298 | -0.096066 | |||||||||||
MP4=FULL | -0.009863 | -0.027927 | -0.118245 | -0.014279 | -0.089863 | -0.016510 | ||||||||||
B2PLYP=FULL | -0.000768 | -0.003071 | -0.003071 | -0.002395 | -0.008362 | -0.008653 | -0.008868 | -0.032173 | -0.032438 | -0.014476 | -0.029385 | -0.004524 | -0.027080 | -0.005190 | -0.031988 | |
Coupled Cluster | CCSD=FULL | -0.027527 | -0.049715 | -0.107140 | -0.013990 | -0.095652 | -0.016190 | -0.114695 | ||||||||
CCSD(T)=FULL | -0.027857 | -0.107839 | -0.014200 | -0.096404 | -0.016419 | |||||||||||
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 |