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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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.020009 | -0.020009 | -0.016152 | -0.010047 | |||||||||||||||
MP3=FULL | -0.002194 | -0.002411 | ||||||||||||||||||
MP4=FULL | -0.000101 | -0.001507 | -0.001507 | -0.000899 | -0.002144 | -0.002144 | -0.002359 | -0.017976 | -0.017976 | -0.005835 | -0.020590 | -0.020590 | -0.016789 | -0.001347 | -0.009586 | -0.027407 | -0.001457 | -0.010033 | -0.027476 | |
Coupled Cluster | CCSD=FULL | -0.000090 | -0.001445 | -0.001445 | -0.000851 | -0.002083 | -0.002083 | -0.002293 | -0.017803 | -0.017803 | -0.005746 | -0.020362 | -0.020362 | -0.016645 | -0.001294 | -0.009412 | -0.027106 | -0.001400 | -0.009852 | -0.027175 |
CCSD(T)=FULL | -0.000092 | -0.001476 | -0.001476 | -0.000872 | -0.002121 | -0.002334 | -0.017912 | -0.017912 | -0.005811 | -0.020539 | -0.020539 | -0.016746 | ||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |