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 | -0.000573 | -0.009118 | -0.009118 | -0.005613 | -0.014937 | -0.015089 | -0.016572 | -0.094254 | -0.094379 | -0.032966 | -0.085361 | -0.011106 | -0.067511 | -0.013363 | -0.077225 |
MP3=FULL | -0.014065 | |||||||||||||||
MP4=FULL | -0.008474 | -0.014252 | -0.096062 | -0.010245 | -0.065932 | -0.012506 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.013995 | -0.087259 | -0.010072 | -0.066965 | -0.012288 | ||||||||||
CCSD(T)=FULL | -0.014150 | -0.087648 | -0.010183 | -0.067502 | -0.012423 | -0.077870 | ||||||||||
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 |