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 |
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002153 | -0.002153 | -0.001361 | -0.003461 | -0.003460 | -0.005542 | -0.032350 | -0.032350 | -0.008733 | -0.002426 | -0.025181 | -0.047098 | -0.010801 | -0.025181 |
MP3=FULL | -0.003553 | -0.030385 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | 1.338246 | -0.050578 | ||||||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVTZ | cc-pV(T+d)Z |