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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0055 | -0.0022 | -0.0022 | 0.0089 | 0.0114 | 0.0148 | 0.0106 | 0.0199 | 0.0138 | 0.0188 | ||||||
MP3=FULL | 0.0070 | 0.0309 | |||||||||||||||
MP4=FULL | -0.0082 | 0.0079 | 0.0111 | 0.0211 | |||||||||||||
B2PLYP=FULL | 0.0017 | -0.0012 | -0.0012 | 0.0006 | 0.0025 | 0.0046 | 0.0060 | 0.0027 | 0.0040 | 0.0047 | 0.0046 | 0.0090 | 0.0088 | 0.0062 | 0.0098 | 0.0060 | |
Coupled Cluster | CCSD=FULL | 0.0061 | 0.0086 | 0.0159 | |||||||||||||
CCSD(T)=FULL | 0.0060 | 0.0263 | |||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |