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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0009 | 0.0002 | 0.0012 | 0.0011 | 0.0079 | 0.0079 | 0.0085 | 0.0134 | 0.0134 | 0.0205 | 0.0177 | -0.0016 | 0.0015 | 0.0082 | 0.0106 | 0.0021 | 0.0087 | 0.0142 | 0.0026 | 0.0100 |
B2PLYP=FULL | 0.0009 | 0.0002 | 0.0007 | 0.0016 | 0.0047 | 0.0047 | 0.0048 | 0.0077 | 0.0077 | 0.0101 | 0.0104 | -0.0005 | 0.0007 | 0.0043 | 0.0010 | 0.0042 | 0.0012 | 0.0048 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0098 | 0.0212 | 0.0020 | 0.0102 | 0.0027 | 0.0105 | 0.0033 | 0.0124 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0089 | 0.0271 | 0.0209 | -0.0026 | 0.0018 | 0.0100 | 0.0113 | 0.0026 | 0.0110 | 0.0155 | 0.0033 | 0.0127 | ||||||||
CCSD(T)=FULL | 0.0097 | 0.0209 | -0.0026 | 0.0018 | 0.0100 | 0.0108 | 0.0027 | 0.0102 | 0.0144 | 0.0033 | 0.0121 | ||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ |