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 | -0.0000 | 0.0001 | 0.0001 | 0.0002 | -0.1022 | 0.0021 | 0.0026 | -0.1012 | 0.0019 | 0.0102 | 0.0012 | 0.0018 | 0.0124 | 0.0081 | 0.0087 | 0.0122 | 0.0085 |
MP3=FULL | 0.0026 | 0.0027 | 0.0011 | 0.0024 | 0.0137 | |||||||||||||
MP4=FULL | 0.0000 | 0.0029 | 0.0021 | 0.0019 | 0.0144 | 0.0094 | 0.0140 | |||||||||||
B2PLYP=FULL | -0.0000 | -0.0200 | 0.0000 | 0.0000 | -0.0174 | 0.0000 | -0.0159 | 0.0006 | 0.0006 | 0.0027 | 0.0004 | 0.0006 | 0.0041 | 0.0027 | 0.0033 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0029 | 0.0019 | 0.0144 | 0.0096 | 0.0139 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0025 | 0.0116 | 0.0013 | 0.0019 | 0.0142 | 0.0077 | 0.0095 | 0.0138 | 0.0083 | ||||||||
CCSD(T)=FULL | 0.0029 | 0.0013 | 0.0019 | 0.0144 | 0.0082 | 0.0096 | 0.0139 | 0.0086 | ||||||||||
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 |