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 | -0.001736 | -0.006662 | -0.020860 | -0.024782 | -0.063196 | -0.063196 | -0.064342 | -0.790646 | -0.790646 | -0.187812 | -0.278665 | -0.017699 | -0.118864 | -0.020308 | -0.127105 | ||
MP3=FULL | -0.060238 | -0.092838 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.063640 | -0.245341 | -0.016928 | -0.109311 | -0.133945 | -0.019444 | -0.116679 | -0.137213 | |||||||||
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 |