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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002706 | -0.010071 | -0.010071 | -0.008147 | -0.029424 | -0.030444 | -0.031026 | -0.112189 | -0.113132 | -0.050126 | -0.132928 | -0.102187 | -0.014833 | -0.093067 | -0.017760 | -0.111531 | -0.018218 | -0.114397 |
MP3=FULL | -0.029055 | -0.030681 | -0.138212 | -0.107009 | -0.013924 | -0.095885 | -0.017267 | ||||||||||||
MP4=FULL | -0.114928 | -0.119939 | |||||||||||||||||
B2PLYP=FULL | -0.000821 | -0.003021 | -0.003021 | -0.002438 | -0.008707 | -0.009000 | -0.009173 | -0.032145 | -0.032431 | -0.014597 | -0.038288 | -0.029309 | -0.004436 | -0.027058 | -0.005302 | -0.032294 | -0.005437 | -0.033112 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.016723 | -0.116363 | -0.036189 | -0.120021 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.028756 | -0.050178 | -0.137887 | -0.106883 | -0.013616 | -0.095497 | -0.016466 | -0.115378 | -0.016911 | |||||||||
CCSD(T)=FULL | -0.129290 | -0.062661 | -0.042534 | ||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |