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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0017 | -0.0026 | 0.0077 | -0.0019 | 0.0171 | 0.0171 | 0.0287 | 0.0284 | 0.0284 | 0.0384 | 0.0249 | 0.0274 | 0.0481 | 0.0442 | 0.0521 |
MP3=FULL | 0.0072 | 0.0135 | 0.0074 | 0.0147 | 0.0253 | |||||||||||
MP4=FULL | -0.0065 | 0.0092 | 0.0199 | 0.0180 | 0.0372 | 0.0337 | 0.0418 | |||||||||
B2PLYP=FULL | 0.0004 | -0.0017 | 0.0074 | -0.0010 | 0.0050 | 0.0050 | 0.0082 | 0.0087 | 0.0087 | 0.0119 | 0.0073 | 0.0085 | 0.0133 | 0.0136 | 0.0144 | |
Quadratic configuration interaction | QCISD(T)=FULL | 0.0332 | 0.0379 | 0.0503 | 0.0560 | 0.0554 | ||||||||||
Coupled Cluster | CCSD=FULL | 0.0303 | 0.0444 | 0.0419 | ||||||||||||
CCSD(T)=FULL | 0.0323 | 0.0452 | 0.0373 | 0.0481 | 0.0554 | 0.0532 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |