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 | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.0006 | -0.0006 | 0.0000 | -0.0004 | 0.0002 | 0.0002 | 0.0002 | 0.0003 | 0.0003 | 0.0037 | 0.0028 | 0.0006 | 0.0004 | 0.0026 | 0.0058 | 0.0006 | 0.0048 | 0.0074 | 0.0038 | 0.0061 | 0.0004 | 0.0033 | 0.0035 | 0.0007 | 0.0054 |
MP3=FULL | 0.0022 | -0.0039 | 0.0048 | 0.0026 | ||||||||||||||||||||||
MP4=FULL | 0.0064 | 0.0031 | ||||||||||||||||||||||||
B2PLYP=FULL | -0.0002 | -0.0002 | -0.0000 | -0.0002 | 0.0000 | 0.0000 | 0.0000 | 0.0001 | 0.0001 | 0.0011 | 0.0008 | 0.0000 | 0.0001 | 0.0007 | 0.0002 | 0.0013 | 0.0017 | 0.0009 | 0.0002 | 0.0014 | ||||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0003 | 0.0024 | 0.0004 | 0.0024 | 0.0006 | 0.0046 | 0.0056 | 0.0030 | 0.0007 | 0.0049 | |||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0000 | 0.0032 | 0.0025 | 0.0005 | 0.0003 | 0.0024 | 0.0051 | 0.0005 | 0.0043 | 0.0053 | 0.0031 | 0.0006 | 0.0046 | ||||||||||||
CCSD(T)=FULL | 0.0002 | 0.0023 | 0.0006 | 0.0002 | 0.0022 | 0.0053 | 0.0006 | 0.0045 | 0.0070 | 0.0055 | 0.0004 | 0.0028 | 0.0030 | 0.0007 | 0.0048 | |||||||||||
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 | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |