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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0013 | -0.0008 | -0.0013 | -0.0009 | -0.0008 | -0.0008 | 0.0003 | -0.0003 | -0.0003 | 0.0026 | 0.0019 | -0.0006 | -0.0006 | 0.0008 | 0.0143 | 0.0005 | 0.0065 | 0.0296 | 0.0029 | 0.0042 | -0.0007 | 0.0029 | 0.0027 | 0.0110 |
MP3=FULL | 0.0032 | -0.0152 | 0.0038 | ||||||||||||||||||||||
MP4=FULL | 0.0042 | ||||||||||||||||||||||||
B2PLYP=FULL | -0.0005 | -0.0003 | -0.0004 | -0.0003 | -0.0003 | -0.0003 | 0.0001 | -0.0001 | -0.0001 | 0.0008 | 0.0007 | -0.0002 | -0.0002 | 0.0000 | 0.0002 | 0.0021 | 0.0012 | 0.0009 | 0.0028 | ||||||
Quadratic configuration interaction | QCISD(T)=FULL | -0.0006 | 0.0026 | -0.0006 | 0.0014 | 0.0004 | 0.0060 | 0.0043 | 0.0027 | 0.0109 | |||||||||||||||
Coupled Cluster | CCSD=FULL | -0.0059 | 0.0026 | 0.0026 | -0.0006 | -0.0006 | 0.0015 | 0.0137 | 0.0004 | 0.0064 | 0.0286 | 0.0043 | 0.0025 | 0.0107 | |||||||||||
CCSD(T)=FULL | -0.0007 | 0.0026 | -0.0006 | -0.0006 | 0.0015 | 0.0141 | 0.0004 | 0.0057 | 0.0295 | 0.0043 | -0.0004 | 0.0029 | 0.0027 | 0.0108 | |||||||||||
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |