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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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0001 | -0.0001 | 0.0015 | -0.0000 | 0.0004 | 0.0004 | 0.0002 | 0.0008 | 0.0008 | 0.0018 | 0.0035 | 0.0036 | 0.0242 | 0.0341 | 0.0258 | 0.0357 | 0.0177 | 0.0527 |
MP3=FULL | 0.0002 | -0.0001 | 0.0023 | 0.0025 | 0.0192 | 0.0229 | 0.0200 | 0.0238 | 0.0078 | 0.0363 | |||||||||
MP4=FULL | 0.0012 | 0.0000 | 0.0004 | 0.0032 | 0.0167 | 0.0219 | 0.0181 | 0.0235 | 0.0031 | 0.0407 | |||||||||
B2PLYP=FULL | -0.0002 | 0.0000 | 0.0009 | -0.0000 | 0.0002 | 0.0002 | 0.0001 | 0.0002 | 0.0002 | 0.0005 | 0.0009 | 0.0016 | 0.0072 | 0.0097 | 0.0076 | 0.0101 | 0.0047 | 0.0151 | |
Quadratic configuration interaction | QCISD(T)=FULL | 0.0005 | 0.0029 | 0.0153 | 0.0196 | 0.0162 | 0.0203 | 0.0027 | 0.0353 | ||||||||||
Coupled Cluster | CCSD=FULL | 0.0008 | 0.0018 | 0.0033 | 0.0072 | 0.0168 | 0.0213 | 0.0180 | 0.0224 | 0.0063 | 0.0357 | ||||||||
CCSD(T)=FULL | 0.0006 | 0.0031 | 0.0057 | 0.0143 | 0.0203 | 0.0148 | 0.0214 | 0.0029 | 0.0371 | ||||||||||
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 | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |