III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3NNCH3 ((Z)-1,2-Dimethyldiazene)
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 | -0.001277 | -0.006805 | -0.006805 | -0.004962 | -0.016119 | -0.017193 | -0.017828 | -0.074415 | -0.075244 | -0.034005 | -0.068431 | -0.009878 | -0.059458 | -0.011436 | -0.070181 |
MP3=FULL | -0.015698 | -0.017415 | ||||||||||||||
MP4=FULL | -0.006462 | -0.015692 | -0.078035 | -0.009197 | -0.061097 | -0.010737 | -0.072689 | |||||||||
B2PLYP=FULL | -0.000385 | -0.002024 | -0.002024 | -0.001473 | -0.004757 | -0.005065 | -0.005250 | -0.021210 | -0.021459 | -0.009852 | -0.019530 | -0.002930 | -0.017240 | -0.003392 | -0.020277 | |
Coupled Cluster | CCSD=FULL | -0.010531 | -0.070671 | |||||||||||||
CCSD(T)=FULL | -0.015654 | -0.071502 | -0.009147 | -0.061010 | -0.010680 | -0.072607 | ||||||||||
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 |