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 | 0.0731 | 0.0009 | 0.0010 | 0.0949 | 0.0013 | 0.0019 | 0.0005 | 0.0008 | 0.0050 | 0.0030 | 0.0010 | 0.0062 | 0.0031 | ||||
MP3=FULL | -0.0235 | 0.0000 | 0.0003 | 0.0004 | 0.0026 | |||||||||||||
MP4=FULL | 0.0010 | 0.0012 | 0.0007 | 0.0043 | 0.0008 | 0.0058 | ||||||||||||
B2PLYP=FULL | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0002 | 0.0002 | 0.0002 | 0.0003 | 0.0003 | 0.0004 | 0.0001 | 0.0002 | 0.0647 | 0.0002 | 0.0013 | |||
Coupled Cluster | CCSD=FULL | 0.0006 | 0.0004 | 0.0005 | 0.0031 | 0.0021 | 0.0006 | 0.0041 | 0.0022 | |||||||||
CCSD(T)=FULL | 0.0005 | 0.0003 | 0.0005 | 0.0032 | 0.0020 | 0.0006 | 0.0043 | 0.0021 | ||||||||||
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 |