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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001077 | -0.011855 | -0.027464 | -0.007418 | -0.026234 | -0.026234 | -0.027700 | -0.259203 | -0.259203 | -0.050172 | -0.073452 | -0.015542 | -0.082630 | -0.145018 | -0.017852 | -0.089508 | -0.147001 |
MP3=FULL | -0.024486 | -0.043179 | ||||||||||||||||
MP4=FULL | -0.011164 | -0.024996 | -0.258865 | -0.014264 | -0.016609 | -0.088820 | ||||||||||||
B2PLYP=FULL | -0.000352 | -0.003641 | -0.008348 | -0.002271 | -0.007915 | -0.007915 | -0.008361 | -0.074670 | -0.074670 | -0.015017 | -0.021609 | -0.004749 | -0.024661 | -0.005447 | -0.026626 | |||
Coupled Cluster | CCSD=FULL | -0.024245 | -0.072270 | -0.013673 | -0.079590 | -0.142704 | -0.015880 | -0.086528 | -0.144647 | |||||||||
CCSD(T)=FULL | -0.024801 | -0.073463 | -0.014125 | -0.081311 | -0.145398 | -0.016406 | -0.088307 | -0.147385 | ||||||||||
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 |