III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C4H4N (pyrrolide radical)
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 | -0.001878 | -0.008385 | -0.008385 | -0.006461 | -0.022916 | -0.023578 | -0.024214 | -0.093370 | -0.093984 | -0.039730 | -0.085151 | -0.012130 | -0.075513 | -0.014088 | -0.089299 |
MP3=FULL | -0.022506 | -0.023822 | -0.088981 | -0.011383 | -0.077528 | |||||||||||
MP4=FULL | -0.022575 | -0.097960 | -0.011367 | -0.077911 | -0.013303 | -0.092838 | ||||||||||
B2PLYP=FULL | -0.000574 | -0.002509 | -0.002509 | -0.001929 | -0.006755 | -0.006944 | -0.007131 | -0.026678 | -0.026863 | -0.011521 | -0.024354 | -0.003599 | -0.021850 | -0.004174 | -0.025753 | |
Coupled Cluster | CCSD=FULL | -0.022181 | -0.088792 | -0.011080 | -0.076900 | -0.012972 | -0.091784 | |||||||||
CCSD(T)=FULL | -0.022460 | -0.089378 | -0.011260 | -0.077558 | -0.013169 | -0.047752 | ||||||||||
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 |