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 | -0.000104 | -0.013471 | -0.035882 | -0.008381 | -0.030132 | -0.030132 | -0.032069 | -0.146849 | -0.146849 | -0.059189 | -0.081187 | -0.018137 | -0.099729 | -0.021324 | -0.104791 |
MP3=FULL | -0.027439 | -0.042919 | ||||||||||||||
MP4=FULL | -0.012321 | -0.027916 | -0.146302 | -0.016137 | -0.096307 | -0.019332 | -0.101453 | |||||||||
Coupled Cluster | CCSD=FULL | -0.027105 | -0.077558 | -0.015492 | -0.093675 | -0.018459 | -0.098661 | |||||||||
CCSD(T)=FULL | -0.027804 | -0.078947 | -0.016072 | -0.095851 | -0.019151 | -0.100919 | ||||||||||
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 |