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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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002811 | -0.010312 | -0.010312 | -0.008436 | -0.030093 | -0.031118 | -0.031648 | -0.112834 | -0.113836 | -0.051325 | -0.134000 | -0.102703 | -0.015377 | -0.094524 | -0.018324 | -0.112667 |
MP3=FULL | -0.029688 | -0.031268 | -0.107480 | -0.014432 | -0.097415 | ||||||||||||
MP4=FULL | -0.009901 | -0.029835 | -0.118950 | -0.014448 | -0.024240 | ||||||||||||
B2PLYP=FULL | -0.000851 | -0.003092 | -0.003092 | -0.002523 | -0.008899 | -0.009192 | -0.009350 | -0.032331 | -0.032633 | -0.014960 | -0.038596 | -0.029454 | -0.004595 | -0.027479 | -0.005469 | -0.032620 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.029520 | -0.140349 | -0.014343 | -0.017245 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.029396 | -0.051374 | -0.107367 | -0.014130 | -0.017003 | |||||||||||
CCSD(T)=FULL | -0.029752 | -0.108097 | -0.014345 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |