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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0001 | 0.0000 | 0.0002 | 0.0008 | 0.0037 | 0.0037 | 0.0038 | 0.0029 | 0.0029 | 0.0128 | 0.0068 | -0.0002 | 0.0018 | 0.0074 | 0.0037 | 0.0021 | 0.0097 | 0.0044 |
MP3=FULL | 0.0040 | 0.0041 | 0.0064 | -0.0002 | 0.0017 | 0.0073 | |||||||||||||
MP4=FULL | 0.0001 | 0.0040 | 0.0026 | 0.0068 | 0.0018 | 0.0070 | 0.0021 | 0.0101 | |||||||||||
B2PLYP=FULL | 0.0000 | 0.0000 | 0.0001 | 0.0003 | 0.0011 | 0.0011 | 0.0012 | 0.0008 | 0.0008 | 0.0042 | 0.0021 | -0.0000 | 0.0006 | 0.0022 | 0.0007 | 0.0028 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0042 | 0.0069 | 0.0019 | 0.0075 | 0.0022 | 0.0092 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0041 | 0.0126 | 0.0067 | 0.0002 | 0.0018 | 0.0076 | 0.0040 | 0.0022 | 0.0098 | 0.0047 | ||||||||
CCSD(T)=FULL | 0.0041 | 0.0061 | 0.0005 | 0.0019 | 0.0073 | 0.0040 | 0.0022 | 0.0047 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |