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 | -0.039697 | -0.004733 | -0.005278 | -0.004269 | -0.010266 | -0.010753 | -0.015256 | -0.168304 | -0.168750 | -0.025735 | -0.109679 | -0.006593 | -0.040896 | -0.014455 | -0.051491 |
MP3=FULL | -0.009962 | -0.029867 | ||||||||||||||
MP4=FULL | -0.004565 | -0.010179 | -0.171576 | -0.006323 | -0.042664 | -0.014912 | -0.054170 | |||||||||
Coupled Cluster | CCSD=FULL | -0.009971 | -0.112340 | -0.006183 | -0.042082 | -0.014748 | -0.053581 | |||||||||
CCSD(T)=FULL | -0.010155 | -0.113991 | -0.006291 | -0.042652 | -0.014942 | -0.054284 | ||||||||||
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 |