III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Na2CO3 (Sodium Carbonate)
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 | -0.080716 | -0.010771 | -0.012472 | -0.008465 | -0.019905 | -0.019905 | -0.027118 | -0.339533 | -0.339533 | -0.057622 | -0.220744 | -0.013134 | -0.082401 | -0.027846 | -0.108391 |
MP4=FULL | -0.010441 | -0.019654 | -0.344906 | -0.012643 | -0.085604 | -0.028357 | -0.113502 | |||||||||
Coupled Cluster | CCSD=FULL | -0.019321 | -0.225811 | -0.012483 | -0.084573 | -0.028280 | -0.112797 | |||||||||
CCSD(T)=FULL | -0.019657 | -0.229105 | -0.012654 | -0.085743 | -0.028583 | -0.114064 | ||||||||||
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 |