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 | -0.0025 | -0.0008 | -0.0008 | -0.0004 | 0.0064 | 0.0024 | 0.0036 | 0.0002 | 0.0002 | 0.0084 | 0.0021 | 0.0001 | 0.0044 | 0.0079 | 0.0049 | 0.0140 | 0.0170 |
MP3=FULL | 0.0025 | 0.0033 | 0.0014 | 0.0002 | 0.0042 | |||||||||||||
MP4=FULL | -0.0008 | 0.0024 | 0.0002 | 0.0001 | 0.0047 | 0.0051 | 0.0153 | |||||||||||
B2PLYP=FULL | -0.0009 | -0.0003 | -0.0003 | -0.0002 | 0.0008 | 0.0008 | 0.0010 | -0.0000 | -0.0000 | 0.0027 | 0.0004 | 0.0000 | 0.0013 | 0.0016 | 0.0042 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0024 | 0.0001 | 0.0044 | 0.0050 | 0.0146 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0025 | 0.0086 | 0.0013 | 0.0002 | 0.0043 | 0.0077 | 0.0050 | 0.0147 | 0.0169 | ||||||||
CCSD(T)=FULL | 0.0024 | 0.0012 | 0.0001 | 0.0043 | 0.0080 | 0.0050 | 0.0146 | 0.0172 | ||||||||||
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 |