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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003827 | -0.013505 | -0.013505 | -0.011049 | -0.038900 | -0.041696 | -0.042316 | -0.149589 | -0.151857 | -0.075767 | -0.137339 | -0.021175 | -0.129207 |
MP3=FULL | -0.038476 | -0.050812 | ||||||||||||
B2PLYP=FULL | -0.001160 | -0.004042 | -0.004042 | -0.003300 | -0.011488 | -0.012288 | -0.012472 | -0.042826 | -0.043503 | -0.021906 | -0.039384 | -0.006306 | -0.037426 | |
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 |