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 | 0.0015 | 0.0009 | -0.0005 | 0.0158 | 0.0218 | 0.0218 | 0.0228 | 0.0265 | 0.0265 | 0.0423 | -0.0005 | 0.0002 | 0.0025 | 0.0081 | 0.0008 | 0.0049 | 0.0105 |
MP3=FULL | 0.0203 | 0.0213 | -0.0010 | 0.0001 | 0.0015 | |||||||||||||
MP4=FULL | 0.0010 | 0.0225 | 0.0272 | 0.0003 | 0.0027 | 0.0010 | 0.0053 | |||||||||||
B2PLYP=FULL | 0.0009 | 0.0003 | -0.0002 | 0.0087 | 0.0095 | 0.0095 | 0.0096 | 0.0111 | 0.0111 | 0.0163 | -0.0002 | 0.0001 | 0.0008 | 0.0003 | 0.0015 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0215 | 0.0002 | 0.0021 | 0.0008 | 0.0044 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0208 | 0.0420 | -0.0007 | 0.0002 | 0.0019 | 0.0067 | 0.0003 | 0.0042 | 0.0087 | ||||||||
CCSD(T)=FULL | 0.0214 | -0.0007 | 0.0002 | 0.0020 | 0.0071 | 0.0008 | 0.0043 | 0.0090 | ||||||||||
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 |