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 | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002017 | -0.010316 | -0.010316 | -0.007516 | -0.024819 | -0.026227 | -0.027030 | -0.112231 | -0.113314 | -0.050317 | -0.102622 | -0.014860 | -0.090119 | -0.017510 | -0.106177 |
MP3=FULL | -0.024222 | -0.026433 | -0.106713 | -0.013919 | ||||||||||||
B2PLYP=FULL | -0.000609 | -0.003063 | -0.003063 | -0.002230 | -0.007314 | -0.007718 | -0.007951 | -0.031960 | -0.032284 | -0.014553 | -0.029266 | -0.004394 | -0.026059 | -0.005175 | ||
Coupled Cluster | CCSD=FULL | -0.024002 | -0.050463 | -0.106564 | -0.013628 | |||||||||||
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 | aug-cc-pVTZ |