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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0002 | 0.0004 | 0.0004 | 0.0004 | -0.0219 | 0.0024 | 0.0024 | -0.0283 | 0.0014 | 0.0052 | 0.0018 | 0.0014 | 0.0086 | 0.0067 | 0.0015 | 0.0117 | 0.0069 | 0.0018 | 0.0038 | 0.0039 |
MP3=FULL | 0.0258 | 0.0000 | 0.0017 | 0.0014 | 0.0091 | 0.0038 | |||||||||||||||
MP4=FULL | 0.0004 | 0.0023 | 0.0013 | 0.0014 | 0.0093 | 0.0015 | 0.0104 | 0.0045 | |||||||||||||
B2PLYP=FULL | 0.0001 | 0.0001 | 0.0001 | 0.0001 | 0.0007 | 0.0007 | 0.0007 | 0.0004 | 0.0004 | 0.0015 | 0.0005 | 0.0004 | -0.0252 | 0.0004 | 0.0028 | 0.0012 | |||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0019 | 0.0014 | 0.0094 | 0.0015 | 0.0106 | |||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0023 | 0.0017 | 0.0014 | 0.0091 | 0.0067 | 0.0015 | 0.0102 | 0.0069 | 0.0033 | |||||||||||
CCSD(T)=FULL | 0.0019 | 0.0017 | 0.0014 | 0.0094 | 0.0067 | 0.0015 | 0.0105 | 0.0065 | 0.0017 | 0.0035 | 0.0042 | ||||||||||
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ |