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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 | -0.002725 | -0.009320 | -0.016721 | -0.006475 | -0.020884 | -0.022361 | -0.023023 | -0.160967 | -0.162012 | -0.038874 | -0.064673 | -0.013128 | -0.076706 | -0.015750 | -0.087900 |
MP3=FULL | -0.020252 | -0.022368 | -0.065813 | -0.012276 | -0.076868 | |||||||||||
MP4=FULL | -0.008888 | -0.020485 | -0.163682 | -0.012426 | -0.015063 | -0.089437 | ||||||||||
B2PLYP=FULL | -0.000862 | -0.002865 | -0.005129 | -0.001983 | -0.006306 | -0.006731 | -0.006932 | -0.046634 | -0.046949 | -0.011608 | -0.018922 | -0.004000 | -0.022715 | -0.004792 | -0.025910 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.020407 | -0.012353 | -0.077961 | -0.014975 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.020031 | -0.037556 | -0.065715 | -0.012048 | -0.076684 | -0.014613 | |||||||||
CCSD(T)=FULL | -0.020410 | -0.066538 | -0.012351 | -0.077942 | -0.014970 | |||||||||||
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 |