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 | 0.0001 | 0.0000 | 0.0007 | 0.0001 | 0.0043 | 0.0043 | 0.0035 | 0.0027 | 0.0027 | 0.0130 | -0.0007 | 0.0014 | 0.0048 | 0.0022 | 0.0011 | 0.0076 | 0.0036 |
MP3=FULL | 0.0027 | 0.0026 | -0.0010 | 0.0009 | 0.0040 | |||||||||||||
MP4=FULL | -0.0001 | 0.0033 | 0.0023 | 0.0012 | 0.0049 | 0.0011 | 0.0082 | |||||||||||
B2PLYP=FULL | 0.0000 | -0.0001 | 0.0003 | -0.0001 | 0.0012 | 0.0012 | 0.0014 | 0.0010 | 0.0010 | 0.0041 | -0.0001 | 0.0004 | 0.0015 | 0.0004 | 0.0023 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0032 | 0.0012 | 0.0048 | 0.0011 | 0.0074 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0031 | 0.0115 | -0.0002 | 0.0011 | 0.0047 | 0.0022 | 0.0011 | 0.0073 | 0.0034 | ||||||||
CCSD(T)=FULL | 0.0032 | -0.0003 | 0.0012 | 0.0047 | 0.0020 | 0.0011 | 0.0073 | 0.0039 | ||||||||||
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 |