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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0001 | -0.0006 | 0.0016 | -0.0008 | 0.0159 | 0.0070 | 0.0069 | 0.0117 | 0.0061 | 0.0181 | 0.0118 | -0.0026 | 0.0019 | 0.0051 | 0.0012 | 0.0010 | 0.0106 | 0.0028 | 0.0051 | 0.0008 | 0.0108 |
MP3=FULL | -0.0067 | 0.0057 | 0.0034 | |||||||||||||||||||
MP4=FULL | 0.0051 | |||||||||||||||||||||
B2PLYP=FULL | 0.0000 | -0.0001 | 0.0005 | -0.0001 | 0.0020 | 0.0020 | 0.0020 | 0.0016 | 0.0016 | 0.0052 | 0.0034 | -0.0008 | 0.0006 | 0.0015 | 0.0003 | 0.0031 | 0.0015 | 0.0003 | 0.0033 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0062 | 0.0076 | 0.0018 | 0.0048 | 0.0010 | 0.0097 | 0.0048 | 0.0008 | 0.0101 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0057 | 0.0146 | 0.0091 | -0.0018 | 0.0017 | 0.0043 | 0.0011 | 0.0010 | 0.0088 | 0.0024 | 0.0043 | 0.0008 | 0.0093 | ||||||||
CCSD(T)=FULL | 0.0069 | 0.0080 | -0.0022 | 0.0013 | 0.0045 | 0.0009 | 0.0007 | 0.0096 | 0.0025 | 0.0047 | 0.0007 | 0.0100 | ||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ |