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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0003 | -0.0005 | 0.0030 | 0.0007 | 0.0052 | 0.0052 | 0.0051 | 0.0032 | 0.0032 | 0.0175 | 0.0086 | -0.0001 | 0.0029 | 0.0092 | 0.0052 | 0.0030 | 0.0127 | 0.0075 |
MP3=FULL | 0.0048 | 0.0046 | 0.0060 | -0.0009 | 0.0026 | 0.0079 | |||||||||||||
MP4=FULL | -0.0007 | 0.0048 | 0.0020 | 0.0074 | 0.0029 | 0.0089 | 0.0028 | 0.0122 | |||||||||||
B2PLYP=FULL | 0.0001 | -0.0001 | 0.0013 | 0.0002 | 0.0017 | 0.0017 | 0.0017 | 0.0010 | 0.0010 | 0.0056 | 0.0026 | 0.0001 | 0.0010 | 0.0029 | 0.0010 | 0.0040 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0057 | 0.0069 | 0.0030 | 0.0084 | 0.0030 | 0.0122 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0051 | 0.0169 | 0.0071 | -0.0003 | 0.0028 | 0.0086 | 0.0044 | 0.0028 | 0.0120 | 0.0071 | ||||||||
CCSD(T)=FULL | 0.0057 | 0.0068 | -0.0002 | 0.0030 | 0.0083 | 0.0048 | 0.0030 | 0.0122 | 0.0074 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |