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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000361 | -0.008922 | -0.016693 | -0.005228 | -0.015285 | -0.015285 | -0.016849 | -0.157986 | -0.157986 | -0.030502 | -0.062678 | -0.010680 | -0.060195 | -0.121523 | -0.012363 | -0.064932 | -0.122717 |
MP3=FULL | -0.014280 | -0.079529 | ||||||||||||||||
MP4=FULL | -0.008220 | -0.014353 | -0.157780 | -0.009790 | -0.059359 | -0.011447 | -0.064083 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.014052 | -0.062072 | -0.009523 | -0.058087 | -0.120964 | -0.011192 | -0.063175 | -0.122112 | |||||||||
CCSD(T)=FULL | -0.014290 | -0.062907 | -0.009764 | -0.059262 | -0.122519 | -0.011423 | -0.064086 | -0.123684 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |