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 | -0.001539 | -0.008623 | -0.008623 | -0.006127 | -0.019933 | -0.020991 | -0.021698 | -0.093541 | -0.094351 | -0.040971 | -0.085491 | -0.012211 | -0.074081 | -0.014330 | -0.086692 |
MP4=FULL | -0.019485 | |||||||||||||||
B2PLYP=FULL | -0.000464 | -0.002556 | -0.002556 | -0.001816 | -0.005872 | -0.006175 | -0.006381 | -0.026610 | -0.026852 | -0.011855 | -0.024354 | -0.003605 | -0.021414 | -0.004231 | -0.024985 | |
Coupled Cluster | CCSD=FULL | -0.019214 | ||||||||||||||
CCSD(T)=FULL | -0.019429 | -0.013452 | ||||||||||||||
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 |