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 | -0.001124 | -0.015805 | -0.030813 | -0.010335 | -0.035791 | -0.035791 | -0.037879 | -0.173278 | -0.173278 | -0.073427 | -0.122851 | -0.021337 | -0.122793 | -0.025674 | -0.138098 |
MP3=FULL | -0.033435 | -0.035462 | -0.123034 | -0.019035 | -0.119832 | |||||||||||
MP4=FULL | -0.014755 | -0.033920 | -0.175401 | -0.019390 | -0.121445 | |||||||||||
B2PLYP=FULL | -0.000341 | -0.004752 | -0.009239 | -0.003103 | -0.010656 | -0.010656 | -0.011275 | -0.049648 | -0.049648 | -0.021605 | -0.035456 | -0.006397 | -0.036085 | -0.007685 | -0.040415 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.033777 | -0.019289 | -0.121218 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.033134 | -0.068716 | -0.122811 | -0.018782 | -0.119275 | ||||||||||
CCSD(T)=FULL | -0.033777 | -0.124181 | -0.019286 | -0.060249 | ||||||||||||
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 |