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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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0008 | 0.0013 | 0.0013 | 0.0013 | -0.0738 | 0.0045 | 0.0046 | -0.0849 | 0.0031 | 0.0134 | 0.0010 | 0.0042 | 0.0221 | 0.0200 | 0.0043 | 0.0171 | 0.0191 | 0.0052 | 0.0079 |
MP3=FULL | 0.0719 | -0.0743 | 0.0008 | 0.0041 | 0.0235 | |||||||||||||||
MP4=FULL | 0.0011 | 0.0043 | 0.0026 | 0.0040 | 0.0236 | 0.0042 | 0.0178 | |||||||||||||
B2PLYP=FULL | 0.0004 | -0.0076 | -0.0076 | -0.0015 | 0.0030 | 0.0030 | 0.0028 | 0.0032 | 0.0032 | 0.0120 | 0.0006 | 0.0036 | 0.0533 | 0.0039 | 0.0562 | |||||
Coupled Cluster | CCSD=FULL | 0.0042 | 0.0008 | 0.0039 | 0.0244 | 0.0209 | 0.0041 | 0.0184 | 0.0200 | |||||||||||
CCSD(T)=FULL | 0.0043 | 0.0007 | 0.0040 | 0.0249 | 0.0214 | 0.0042 | 0.0187 | 0.0204 | ||||||||||||
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 | cc-pCVDZ | cc-pCVTZ |