III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NH2CCNH2 (Diaminoacetylene)
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 | -0.001306 | -0.006928 | -0.006928 | -0.005069 | -0.017258 | -0.018048 | -0.018474 | -0.075482 | -0.076328 | -0.036903 | -0.068973 | -0.009999 | -0.060487 | -0.011581 | -0.069636 |
MP3=FULL | -0.016856 | -0.018089 | -0.071772 | -0.009362 | -0.061895 | |||||||||||
MP4=FULL | -0.006596 | -0.016818 | -0.079183 | -0.009313 | -0.062106 | -0.010882 | -0.071962 | |||||||||
B2PLYP=FULL | -0.000394 | -0.002062 | -0.002062 | -0.001506 | -0.005123 | -0.005349 | -0.005488 | -0.021555 | -0.021791 | -0.010700 | -0.019714 | -0.002975 | -0.017592 | -0.003444 | -0.020170 | |
Coupled Cluster | CCSD=FULL | -0.016658 | -0.037108 | -0.071641 | -0.009147 | -0.061521 | -0.010681 | -0.071313 | ||||||||
CCSD(T)=FULL | -0.016788 | -0.072057 | -0.009265 | -0.062010 | -0.010821 | -0.035651 | ||||||||||
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 |