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 | -0.0001 | 0.0030 | 0.0000 | 0.0106 | 0.0032 | 0.0031 | 0.0097 | 0.0012 | 0.0110 | 0.0004 | 0.0020 | 0.0077 | 0.0283 | 0.0028 | 0.0126 | 0.0322 |
MP3=FULL | 0.0025 | 0.0025 | -0.0009 | 0.0017 | 0.0072 | |||||||||||||
MP4=FULL | -0.0004 | 0.0031 | 0.0008 | 0.0021 | 0.0078 | 0.0032 | 0.0132 | |||||||||||
B2PLYP=FULL | 0.0000 | -0.0000 | 0.0012 | 0.0000 | 0.0013 | 0.0013 | 0.0012 | 0.0005 | 0.0005 | 0.0041 | 0.0002 | 0.0008 | 0.0028 | 0.0011 | 0.0045 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0044 | 0.0032 | 0.0098 | 0.0040 | 0.0168 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0040 | 0.0003 | 0.0026 | 0.0093 | 0.0348 | 0.0035 | 0.0156 | 0.0392 | |||||||||
CCSD(T)=FULL | 0.0045 | 0.0014 | 0.0029 | 0.0097 | 0.0356 | 0.0037 | 0.0152 | 0.0399 | ||||||||||
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 |