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 | -0.001260 | -0.015299 | -0.023028 | -0.009436 | -0.026331 | -0.026331 | -0.029046 | -0.214798 | -0.214798 | -0.054172 | -0.115561 | -0.018518 | -0.103382 | -0.024011 | -0.116197 |
MP3=FULL | -0.024916 | -0.068459 | ||||||||||||||
MP4=FULL | -0.014005 | -0.025107 | -0.215540 | -0.017135 | -0.102699 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.024703 | -0.116168 | -0.016843 | -0.101402 | |||||||||||
CCSD(T)=FULL | -0.025080 | -0.117028 | -0.017130 | -0.102681 | -0.022549 | -0.115871 | ||||||||||
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 |