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 | -0.0004 | -0.0011 | -0.0011 | -0.0026 | 0.0237 | 0.0177 | 0.0167 | 0.0145 | 0.0134 | 0.0336 | 0.0098 | 0.0114 | 0.0278 | 0.0397 | 0.0211 | 0.0365 | 0.0433 |
MP3=FULL | 0.0096 | 0.0086 | 0.0031 | 0.0045 | 0.0197 | |||||||||||||
MP4=FULL | 0.0015 | 0.0143 | -0.0081 | 0.0064 | 0.0157 | 0.0179 | 0.0278 | |||||||||||
B2PLYP=FULL | -0.0002 | -0.0004 | -0.0004 | -0.0009 | 0.0049 | 0.0049 | 0.0041 | 0.0031 | 0.0031 | 0.0093 | 0.0023 | 0.0029 | 0.0068 | 0.0059 | 0.0094 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0157 | 0.0105 | 0.0219 | 0.0208 | 0.0314 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0114 | 0.0046 | 0.0062 | 0.0197 | 0.0299 | 0.0151 | 0.0277 | 0.0335 | |||||||||
CCSD(T)=FULL | 0.0145 | 0.0080 | 0.0092 | 0.0222 | 0.0322 | 0.0191 | 0.0310 | 0.0360 | ||||||||||
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 |