III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For HOCH2CH2NH2 (monoethanolamine)
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 | -0.001222 | -0.006962 | -0.006962 | -0.004941 | -0.015569 | -0.016757 | -0.017252 | -0.074800 | -0.075802 | -0.033666 | -0.068697 | -0.010000 | -0.060209 | -0.011610 | -0.070590 |
MP3=FULL | -0.015074 | -0.016766 | -0.071316 | -0.009345 | -0.061362 | |||||||||||
MP4=FULL | -0.006600 | -0.015140 | -0.078371 | -0.009308 | -0.061649 | -0.010900 | ||||||||||
B2PLYP=FULL | -0.000367 | -0.002062 | -0.002062 | -0.001462 | -0.004578 | -0.004918 | -0.005063 | -0.021270 | -0.021568 | -0.009725 | -0.019566 | -0.002947 | -0.017385 | -0.003422 | -0.020322 | |
Coupled Cluster | CCSD=FULL | -0.014920 | -0.071179 | -0.009136 | -0.061019 | -0.010700 | -0.072925 | |||||||||
CCSD(T)=FULL | -0.015097 | -0.071587 | -0.009253 | -0.059683 | -0.010840 | -0.076448 | ||||||||||
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 |