III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C3H4N2 (4H-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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001702 | -0.008532 | -0.008532 | -0.006334 | -0.021489 | -0.022178 | -0.022940 | -0.093478 | -0.094087 | -0.042079 | -0.085525 | -0.012085 | -0.074313 | -0.141929 | -0.014345 | -0.143645 | |
MP3=FULL | -0.020986 | -0.035405 | -0.089127 | -0.011314 | -0.076173 | |||||||||||||
MP4=FULL | -0.008141 | 0.014172 | -0.093818 | -0.018030 | -0.076443 | -0.013520 | ||||||||||||
B2PLYP=FULL | -0.000514 | -0.002544 | -0.002544 | -0.001885 | -0.006352 | -0.006549 | -0.006774 | -0.026682 | -0.026865 | -0.012232 | -0.024440 | -0.003593 | -0.021572 | -0.004264 | -0.025402 | |||
Coupled Cluster | CCSD=FULL | -0.020725 | -0.042206 | -0.088944 | -0.011041 | -0.075702 | -0.013251 | -0.090317 | ||||||||||
CCSD(T)=FULL | 3.204480 | -0.089521 | -0.011210 | -0.076341 | 0.026773 | -0.090394 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |