Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002417 | -0.010237 | -0.010237 | -0.007888 | -0.027128 | -0.028591 | -0.029262 | -0.112324 | -0.113495 | -0.050415 | -0.102627 | -0.015208 | -0.092525 | -0.018053 |
MP3=FULL | -0.026646 | -0.028789 | -0.107081 | -0.014277 | -0.094984 | ||||||||||
MP4=FULL | -0.009776 | -0.026775 | -0.118110 | -0.014262 | -0.095461 | -0.017082 | |||||||||
B2PLYP=FULL | -0.000731 | -0.003054 | -0.003054 | -0.002351 | -0.008009 | -0.008428 | -0.008626 | -0.032082 | -0.032432 | -0.014643 | -0.029349 | -0.004519 | -0.026811 | -0.005359 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.026689 | -0.014174 | -0.094406 | -0.016982 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.026393 | -0.106952 | -0.013973 | -0.094523 | -0.016752 | |||||||||
CCSD(T)=FULL | -0.026700 | -0.107614 | -0.014177 | 0.020554 | |||||||||||
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 |