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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0011 | -0.0097 | -0.0097 | -0.0102 | 0.0047 | 0.0162 | 0.0186 | 0.0057 | 0.0181 | 0.0191 | 0.0136 | 0.0130 | 0.0332 | 0.0477 | 0.0516 | 0.0557 | 0.0519 |
MP3=FULL | 0.0030 | 0.0145 | 0.0097 | 0.0101 | 0.0283 | |||||||||||||
MP4=FULL | -0.0112 | 0.0032 | 0.0153 | 0.0112 | 0.0279 | 0.0532 | 0.0506 | |||||||||||
B2PLYP=FULL | -0.0004 | -0.0018 | -0.0018 | -0.0018 | 0.0017 | 0.0048 | 0.0050 | 0.0036 | 0.0055 | 0.0052 | 0.0053 | 0.0047 | 0.0090 | 0.0178 | 0.0157 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0036 | 0.0148 | 0.0286 | 0.0580 | 0.0516 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0104 | 0.0162 | 0.0174 | 0.0319 | 0.0428 | 0.0578 | 0.0469 | ||||||||||
CCSD(T)=FULL | 0.0037 | 0.0141 | 0.0148 | 0.0285 | 0.0389 | 0.0580 | 0.0515 | 0.0433 | ||||||||||
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 |