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 | 0.0002 | 0.0008 | 0.0002 | 0.0028 | 0.0039 | 0.0039 | 0.0047 | 0.0022 | 0.0022 | 0.0170 | -0.0007 | 0.0010 | 0.0038 | 0.0046 | 0.0016 | 0.0074 | 0.0097 |
MP3=FULL | 0.0010 | -0.0058 | -0.0007 | 0.0009 | 0.0031 | |||||||||||||
MP4=FULL | 0.0009 | 0.0040 | 0.0022 | 0.0011 | 0.0039 | 0.0023 | 0.0084 | |||||||||||
B2PLYP=FULL | 0.0001 | 0.0001 | 0.0001 | 0.0010 | -0.0007 | 0.0012 | 0.0008 | 0.0006 | 0.0006 | 0.0053 | -0.0002 | 0.0003 | 0.0011 | 0.0007 | 0.0025 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0040 | 0.0014 | 0.0039 | 0.0021 | 0.0073 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0039 | -0.0002 | 0.0011 | 0.0035 | 0.0043 | 0.0016 | 0.0071 | 0.0088 | |||||||||
CCSD(T)=FULL | 0.0038 | -0.0004 | 0.0013 | 0.0036 | 0.0044 | 0.0021 | 0.0078 | 0.0098 | ||||||||||
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 |