Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 | -0.003275 | -0.011981 | -0.011981 | -0.009852 | -0.034905 | -0.036639 | -0.037322 | -0.131385 | -0.132822 | -0.065352 | -0.120063 | -0.018181 | -0.111803 | -0.021981 | -0.134609 |
B2PLYP=FULL | -0.000992 | -0.003588 | -0.003588 | -0.002944 | -0.010311 | -0.010807 | -0.011009 | -0.037626 | -0.038057 | -0.018942 | -0.034431 | -0.005420 | -0.032426 | -0.006544 | ||
Coupled Cluster | CCSD=FULL | -0.034161 | -0.125565 | -0.114762 | ||||||||||||
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 |