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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0023 | -0.0001 | 0.0002 | -0.0001 | -0.0060 | 0.0007 | 0.0014 | -0.0067 | 0.0002 | 0.0057 | 0.0007 | 0.0009 | 0.0021 | 0.0064 | 0.0011 | 0.0054 | 0.0086 | 0.0026 | 0.0022 | 0.0028 |
MP3=FULL | 0.0051 | -0.0102 | 0.0006 | 0.0007 | 0.0019 | 0.0022 | 0.0019 | 0.0025 | |||||||||||||
MP4=FULL | -0.0000 | -0.0002 | 0.0002 | 0.0011 | 0.0022 | 0.0012 | 0.0061 | 0.0025 | 0.0022 | 0.0029 | |||||||||||
B2PLYP=FULL | -0.0001 | 0.0124 | 0.0001 | -0.0000 | 0.0039 | 0.0002 | 0.0129 | 0.0000 | 0.0001 | 0.0017 | 0.0002 | 0.0003 | -0.0068 | 0.0003 | 0.0016 | 0.0007 | 0.0006 | 0.0008 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0003 | 0.0011 | 0.0022 | 0.0012 | 0.0054 | 0.0026 | 0.0023 | 0.0029 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0006 | 0.0055 | 0.0007 | 0.0010 | 0.0021 | 0.0063 | 0.0010 | 0.0052 | 0.0083 | 0.0025 | 0.0023 | 0.0029 | ||||||||
CCSD(T)=FULL | 0.0002 | 0.0006 | 0.0011 | 0.0023 | 0.0065 | 0.0014 | 0.0055 | 0.0080 | 0.0026 | 0.0023 | 0.0029 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ |