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 |
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | cc-pVDZ | cc-pVQZ | aug-cc-pVDZ | cc-pV(T+d)Z | aug-cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0001 | -0.0082 | 0.0007 | 0.0007 | -0.0088 | 0.0005 | 0.0047 | 0.0014 | 0.0039 | 0.0027 |
MP3=FULL | -0.0000 | 0.0023 | |||||||||
MP4=FULL | 0.0029 | ||||||||||
B2PLYP=FULL | 0.0011 | ||||||||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0041 | |||||||||
Coupled Cluster | CCSD=FULL | 0.0040 | |||||||||
CCSD(T)=FULL | 0.0039 | ||||||||||
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | cc-pVDZ | cc-pVQZ | aug-cc-pVDZ | cc-pV(T+d)Z | aug-cc-pCVTZ |