III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For H2NCOHNH2+ (urea, 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 | -0.001036 | -0.007192 | -0.007192 | -0.004817 | -0.014834 | -0.015684 | -0.016287 | -0.075632 | -0.076369 | -0.034965 | -0.069261 | -0.009997 | -0.059685 | -0.011555 | -0.068873 |
MP3=FULL | -0.014211 | -0.015681 | -0.071634 | -0.009317 | -0.060618 | |||||||||||
MP4=FULL | -0.006813 | -0.014271 | -0.078664 | -0.009291 | -0.060846 | -0.010838 | -0.070720 | |||||||||
B2PLYP=FULL | -0.000310 | -0.002127 | -0.002127 | -0.001422 | -0.004355 | -0.004599 | -0.004775 | -0.021473 | -0.021689 | -0.010084 | -0.019689 | -0.002937 | -0.017221 | -0.003396 | -0.019813 | |
Coupled Cluster | CCSD=FULL | -0.014072 | -0.035060 | -0.071508 | -0.009136 | -0.060277 | -0.010657 | -0.070136 | ||||||||
CCSD(T)=FULL | -0.014232 | -0.071900 | -0.009251 | -0.060773 | -0.010788 | -0.070646 | ||||||||||
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 |