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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 | -0.007544 | -0.158690 | -0.158690 | -0.159482 | -0.205820 | -0.205820 | -0.219388 | -0.432969 | -0.432969 | -0.255058 | -0.262384 | -0.182917 | -0.296971 | -0.198868 | -0.334784 |
MP3=FULL | -0.219786 | -0.233570 | -0.275977 | -0.195073 | -0.312860 | |||||||||||
MP4=FULL | -0.171169 | -0.226965 | -0.455446 | -0.199740 | -0.322873 | |||||||||||
B2PLYP=FULL | -0.002338 | -0.049630 | -0.049630 | -0.050539 | -0.065330 | -0.065330 | -0.069700 | -0.130861 | -0.130861 | -0.079830 | -0.081259 | -0.058050 | -0.092605 | -0.063229 | -0.103544 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.226376 | -0.199343 | -0.322157 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.220396 | -0.275330 | -0.194939 | -0.312978 | |||||||||||
CCSD(T)=FULL | -0.226220 | -0.280427 | -0.199319 | -0.321757 | ||||||||||||
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 |