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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001825 | -0.016201 | -0.045275 | -0.035034 | -0.094272 | -0.094272 | -0.097055 | -1.308493 | -1.308493 | -0.272625 | -0.227813 | -0.030778 | -0.182580 | -0.296899 | -0.039104 | -0.199115 | -0.303288 |
MP3=FULL | -0.087854 | -0.137585 | ||||||||||||||||
MP4=FULL | -0.015310 | -0.091084 | -1.237331 | -0.029147 | -0.177061 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.088211 | -0.252374 | -0.027235 | -0.166525 | -0.182011 | ||||||||||||
CCSD(T)=FULL | -0.090246 | -0.208291 | -0.028606 | -0.127839 | -0.036718 | -0.187855 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |