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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 | -0.002716 | -0.010059 | -0.010059 | -0.008157 | -0.029285 | -0.030707 | -0.031245 | -0.111828 | -0.112967 | -0.047646 | -0.102248 | -0.015426 | -0.093951 | -0.017461 | -0.111309 |
MP3=FULL | -0.028986 | -0.030967 | -0.107151 | -0.014582 | -0.097024 | |||||||||||
MP4=FULL | -0.009666 | -0.029110 | -0.118203 | -0.014551 | -0.097598 | -0.016586 | ||||||||||
B2PLYP=FULL | -0.000823 | -0.003019 | -0.003019 | -0.002442 | -0.008685 | -0.009092 | -0.009251 | -0.032060 | -0.032401 | -0.013955 | -0.029335 | -0.004617 | -0.027340 | -0.005225 | -0.032287 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.029020 | -0.014458 | -0.097401 | -0.016482 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.028678 | -0.047579 | -0.107030 | -0.014235 | -0.096600 | -0.016235 | |||||||||
CCSD(T)=FULL | -0.029033 | -0.107761 | -0.014461 | -0.097408 | -0.016484 | |||||||||||
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 |