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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0003 | 0.0001 | 0.0010 | 0.0002 | 0.0050 | 0.0050 | 0.0052 | 0.0048 | 0.0048 | 0.0179 | -0.0001 | 0.0018 | 0.0067 | 0.0031 | 0.0023 | 0.0101 | 0.0073 |
MP3=FULL | 0.0036 | 0.0038 | -0.0009 | 0.0014 | 0.0053 | |||||||||||||
MP4=FULL | 0.0001 | 0.0044 | 0.0032 | 0.0018 | 0.0066 | 0.0023 | 0.0095 | |||||||||||
B2PLYP=FULL | 0.0001 | 0.0001 | 0.0003 | 0.0001 | 0.0017 | 0.0017 | 0.0018 | 0.0016 | 0.0016 | 0.0058 | 0.0000 | 0.0006 | 0.0020 | 0.0007 | 0.0031 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0043 | 0.0018 | 0.0061 | 0.0022 | 0.0086 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0042 | 0.0154 | -0.0001 | 0.0016 | 0.0059 | 0.0024 | 0.0022 | 0.0091 | 0.0059 | ||||||||
CCSD(T)=FULL | 0.0042 | 0.0016 | 0.0061 | 0.0024 | 0.0022 | 0.0094 | 0.0059 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |