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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0000 | -0.0007 | 0.0021 | -0.0003 | 0.0021 | 0.0021 | 0.0021 | 0.0004 | 0.0004 | 0.0077 | 0.0039 | -0.0004 | 0.0017 | 0.0044 | 0.0055 | 0.0021 | 0.0075 | 0.0064 | 0.0067 | 0.0104 | 0.0025 | 0.0078 |
MP3=FULL | 0.0040 | 0.0013 | 0.0084 | ||||||||||||||||||||
MP4=FULL | 0.0097 | ||||||||||||||||||||||
B2PLYP=FULL | -0.0000 | -0.0002 | 0.0006 | -0.0001 | 0.0007 | 0.0007 | 0.0007 | 0.0001 | 0.0001 | 0.0024 | 0.0011 | -0.0001 | 0.0006 | 0.0013 | 0.0007 | 0.0014 | 0.0030 | 0.0008 | 0.0020 | ||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0025 | 0.0034 | 0.0019 | 0.0042 | 0.0023 | 0.0082 | 0.0094 | 0.0028 | 0.0082 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.0032 | 0.0071 | 0.0034 | -0.0004 | 0.0017 | 0.0039 | 0.0049 | 0.0020 | 0.0074 | 0.0057 | 0.0093 | 0.0024 | 0.0077 | |||||||||
CCSD(T)=FULL | 0.0024 | 0.0024 | 0.0004 | 0.0002 | 0.0003 | -0.0005 | 0.0020 | 0.0048 | 0.0049 | 0.0025 | 0.0080 | 0.0058 | 0.0098 | 0.0027 | 0.0080 | ||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |