![]() |
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 | -0.0055 | 0.0007 | 0.0026 | 0.0047 | 0.0130 | 0.0130 | 0.0130 | 0.0207 | 0.0207 | 0.0322 | -0.0001 | 0.0026 | 0.0101 | 0.0152 | 0.0036 | 0.0106 | 0.0198 |
MP3=FULL | 0.0094 | 0.0095 | -0.0032 | 0.0021 | 0.0083 | |||||||||||||
MP4=FULL | 0.0006 | 0.0125 | 0.0221 | 0.0030 | 0.0113 | 0.0041 | 0.0118 | |||||||||||
B2PLYP=FULL | -0.0011 | 0.0004 | 0.0010 | 0.0023 | 0.0059 | 0.0059 | 0.0059 | 0.0091 | 0.0091 | 0.0134 | -0.0000 | 0.0010 | 0.0042 | 0.0014 | 0.0043 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0136 | 0.0034 | 0.0129 | 0.0046 | 0.0134 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0129 | 0.0346 | -0.0018 | 0.0030 | 0.0117 | 0.0150 | 0.0039 | 0.0122 | 0.0194 | ||||||||
CCSD(T)=FULL | 0.0134 | -0.0018 | 0.0041 | 0.0123 | 0.0154 | 0.0044 | 0.0128 | 0.0205 | ||||||||||
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 |