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 | -0.002605 | -0.009963 | -0.009963 | -0.008030 | -0.029011 | -0.029784 | -0.030393 | -0.111817 | -0.112493 | -0.045775 | -0.101689 | -0.014526 | -0.090580 | -0.016426 | -0.108529 |
MP4=FULL | -0.009576 | -0.028767 | -0.117612 | -0.013619 | -0.093497 | -0.015512 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.028344 | -0.106403 | -0.013332 | -0.092915 | -0.015186 | ||||||||||
CCSD(T)=FULL | -0.028687 | -0.107110 | -0.013534 | -0.093635 | -0.015409 | |||||||||||
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 |