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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 | 0.0025 | 0.0011 | -0.0004 | 0.0055 | 0.0104 | 0.0104 | 0.0106 | 0.0126 | 0.0126 | 0.0150 | 0.0161 | -0.0005 | 0.0003 | 0.0029 | 0.0079 | 0.0006 | 0.0049 | 0.0108 | 0.0029 | 0.0049 | 0.0008 | 0.0069 |
MP3=FULL | 0.0086 | 0.0064 | 0.0108 | -0.0014 | 0.0001 | 0.0013 | 0.0013 | 0.0024 | |||||||||||||||
MP4=FULL | 0.0001 | 0.0172 | 0.0175 | 0.0203 | 0.0059 | 0.0058 | 0.0019 | 0.0081 | 0.0054 | 0.0090 | |||||||||||||
B2PLYP=FULL | 0.0007 | 0.0003 | -0.0002 | 0.0027 | 0.0041 | 0.0041 | 0.0041 | 0.0047 | 0.0047 | 0.0053 | 0.0057 | -0.0002 | 0.0001 | 0.0005 | 0.0002 | 0.0016 | 0.0005 | 0.0016 | 0.0002 | 0.0023 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0093 | 0.0132 | 0.0002 | 0.0022 | 0.0004 | 0.0037 | 0.0022 | 0.0037 | 0.0006 | 0.0053 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0050 | 0.0112 | 0.0125 | -0.0009 | 0.0000 | 0.0039 | 0.0058 | 0.0004 | 0.0050 | 0.0081 | 0.0020 | 0.0033 | 0.0005 | 0.0048 | ||||||||
CCSD(T)=FULL | 0.1522 | 0.0128 | -0.0012 | 0.0002 | 0.0021 | 0.0061 | 0.0004 | 0.0036 | 0.0086 | 0.0021 | 0.0037 | 0.0006 | 0.0053 | ||||||||||
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 |