III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NCNH3+ (Cyanamide, 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 | -0.000848 | -0.005159 | -0.005159 | -0.003628 | -0.011899 | -0.012419 | -0.012877 | -0.056203 | -0.056643 | -0.026457 | -0.051504 | -0.007160 | -0.043267 | -0.008278 | -0.051042 |
MP3=FULL | -0.011581 | -0.012572 | -0.053531 | -0.006705 | -0.044324 | |||||||||||
MP4=FULL | -0.004883 | -0.011533 | -0.058628 | -0.006648 | -0.044341 | -0.007756 | -0.052706 | |||||||||
B2PLYP=FULL | -0.000255 | -0.001532 | -0.001532 | -0.001076 | -0.003519 | -0.003668 | -0.003802 | -0.016017 | -0.016145 | -0.007693 | -0.014689 | -0.002124 | -0.012588 | -0.002457 | -0.014787 | |
Coupled Cluster | CCSD=FULL | -0.011383 | -0.026796 | -0.053366 | -0.006517 | -0.043922 | -0.007613 | -0.052332 | ||||||||
CCSD(T)=FULL | -0.011515 | -0.053702 | -0.006614 | -0.044316 | -0.007722 | -0.052706 | ||||||||||
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 |