Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 | -0.000937 | -0.010789 | -0.010789 | -0.006924 | -0.019182 | -0.019565 | -0.021406 | -0.112723 | -0.113086 | -0.038411 | -0.102127 | -0.013423 | -0.083054 | -0.016233 | -0.095284 |
MP4=FULL | -0.010046 | -0.018493 | -0.115496 | -0.012448 | -0.083563 | -0.015236 | -0.096672 | |||||||||
Coupled Cluster | CCSD=FULL | -0.018163 | -0.104721 | -0.012221 | -0.082830 | |||||||||||
CCSD(T)=FULL | -0.018367 | -0.105208 | -0.012363 | -0.083502 | ||||||||||||
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 |