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 | -0.0000 | -0.0000 | -0.0000 | 0.0034 | 0.0000 | 0.0001 | -0.1686 | 0.0000 | 0.0010 | 0.0004 | -0.0000 | 0.0022 | 0.0002 | 0.0000 | 0.0034 | 0.0003 |
MP3=FULL | -0.0003 | -0.0030 | 0.0005 | 0.0002 | 0.0027 | |||||||||||||
MP4=FULL | 0.0000 | 0.1482 | 0.0006 | 0.0002 | 0.0022 | 0.0003 | 0.0032 | |||||||||||
B2PLYP=FULL | 0.0000 | 0.0121 | 0.0000 | 0.0000 | 0.0094 | 0.0002 | 0.0132 | 0.0002 | -0.0001 | 0.0004 | 0.0002 | 0.0001 | 0.0009 | 0.0001 | 0.0012 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0008 | 0.0002 | 0.0036 | 0.0005 | 0.0051 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.0128 | 0.0056 | 0.0009 | 0.0003 | 0.0035 | 0.0022 | 0.0006 | 0.0051 | 0.0030 | ||||||||
CCSD(T)=FULL | 0.0006 | 0.0007 | 0.0001 | 0.0037 | 0.0023 | 0.0004 | 0.0047 | 0.0028 | ||||||||||
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 |