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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001450 | -0.009403 | -0.016918 | -0.006796 | -0.024383 | -0.025659 | -0.026420 | -0.104890 | -0.105918 | -0.046599 | -0.162199 | -0.078535 | -0.014170 | -0.082154 | -0.148110 | -0.016782 | -0.094198 | -0.151819 | -0.017516 | -0.096808 |
MP3=FULL | -0.023306 | ||||||||||||||||||||
MP4=FULL | -0.008883 | -0.023585 | -0.108400 | -0.013080 | -0.082921 | ||||||||||||||||
B2PLYP=FULL | -0.000440 | -0.002838 | -0.005082 | -0.002045 | -0.007251 | -0.007617 | -0.007845 | -0.030125 | -0.030430 | -0.013673 | -0.046896 | -0.022706 | -0.004252 | -0.024055 | -0.005029 | -0.027467 | -0.005249 | -0.028218 | |||
Coupled Cluster | CCSD=FULL | -0.023124 | -0.044473 | -0.079791 | -0.012701 | -0.081498 | -0.015204 | -0.094230 | |||||||||||||
CCSD(T)=FULL | -0.023509 | -0.012999 | 0.006436 | ||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |