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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0000 | 0.0005 | 0.0013 | 0.0004 | -0.4931 | 0.0007 | 0.0012 | -0.5080 | -0.0001 | 0.0037 | 0.0001 | 0.0012 | 0.0058 | 0.0050 | 0.0030 | 0.0097 | 0.0080 | 0.0075 | 0.0115 |
MP3=FULL | 0.5013 | 0.0000 | -0.0003 | 0.0010 | 0.0045 | 0.0049 | 0.0091 | |||||||||||||
MP4=FULL | 0.0005 | 0.0004 | -0.0004 | 0.0012 | 0.0055 | 0.0031 | 0.0091 | 0.0065 | 0.0103 | |||||||||||
B2PLYP=FULL | 0.0000 | 0.0002 | 0.0005 | 0.0002 | 0.0003 | 0.0003 | 0.0005 | -0.0000 | -0.0000 | 0.0012 | 0.0001 | 0.0005 | -0.4939 | 0.0012 | 0.0031 | 0.0021 | 0.0036 | |||
Coupled Cluster | CCSD=FULL | 0.0006 | 0.0001 | 0.0011 | 0.0052 | 0.0046 | 0.0030 | 0.0095 | 0.0078 | 0.0062 | 0.0107 | |||||||||
CCSD(T)=FULL | 0.0005 | -0.0000 | 0.0011 | 0.0052 | 0.0041 | 0.0030 | 0.0088 | 0.0076 | 0.0055 | 0.0099 | ||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z |