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 | 0.0007 | 0.0016 | 0.0023 | 0.0061 | 0.0157 | 0.0157 | 0.0164 | 0.0292 | 0.0292 | 0.0351 | -0.0001 | 0.0028 | 0.0169 | 0.0236 | 0.0045 | 0.0195 | 0.0315 |
MP3=FULL | 0.0136 | -0.0044 | ||||||||||||||||
MP4=FULL | 0.0020 | 0.0157 | 0.0326 | 0.0038 | 0.0195 | 0.0058 | 0.0225 | |||||||||||
B2PLYP=FULL | 0.0008 | 0.0009 | 0.0040 | 0.0070 | 0.0070 | 0.0072 | 0.0122 | 0.0122 | 0.0135 | 0.0001 | 0.0011 | 0.0069 | 0.0017 | 0.0078 | ||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0181 | 0.0040 | 0.0190 | 0.0050 | 0.0204 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0164 | 0.0360 | -0.0014 | 0.0030 | 0.0181 | 0.0048 | 0.0204 | 0.0295 | |||||||||
CCSD(T)=FULL | 0.0179 | -0.0016 | 0.0038 | 0.0188 | 0.0046 | 0.0202 | 0.0291 | |||||||||||
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 |