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 | 0.0178 | 0.0087 | 0.0087 | 0.0006 | 0.0081 | 0.0160 | 0.0217 | 0.0198 | 0.0230 | 0.0180 | 0.0321 | 0.0263 | 0.0294 | 0.0389 | 0.0301 | 0.0376 | ||
MP3=FULL | -0.0009 | 0.0063 | 0.0058 | 0.0066 | 0.0140 | 0.0133 | |||||||||||||
MP4=FULL | 0.0056 | -0.0005 | 0.0156 | 0.0185 | 0.0175 | 0.0244 | 0.0190 | 0.0233 | |||||||||||
B2PLYP=FULL | -0.0003 | 0.0042 | 0.0042 | 0.0040 | 0.0046 | 0.0067 | 0.0041 | 0.0039 | 0.0052 | 0.0061 | 0.0042 | 0.0059 | 0.0063 | 0.0061 | 0.0067 | 0.0058 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.0032 | 0.0076 | 0.0146 | 0.0132 | 0.0143 | 0.0121 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.0025 | 0.0048 | 0.0056 | 0.0132 | 0.0146 | 0.0122 | 0.0113 | 0.0152 | 0.0115 | 0.0181 | ||||||||
CCSD(T)=FULL | -0.0030 | 0.0059 | 0.0127 | 0.0144 | 0.0123 | 0.0109 | 0.0153 | 0.0114 | 0.0176 | ||||||||||
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 |