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 | 0.0001 | 0.0000 | 0.0000 | 0.0001 | -0.0015 | 0.0016 | 0.0019 | -0.0035 | 0.0011 | 0.0073 | 0.0004 | 0.0012 | 0.0060 | 0.0039 | 0.0058 | 0.0066 | 0.0043 |
MP3=FULL | 0.0119 | -0.0051 | ||||||||||||||||
MP4=FULL | 0.0001 | 0.0016 | 0.0010 | 0.0011 | 0.0067 | 0.0062 | 0.0074 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0034 | 0.0016 | 0.0021 | 0.0133 | 0.0080 | 0.0126 | 0.0136 | 0.0086 | |||||||||
CCSD(T)=FULL | 0.0026 | 0.0009 | 0.0022 | 0.0119 | 0.0066 | 0.0104 | 0.0120 | 0.0074 | ||||||||||
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 |