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 | aug-cc-pV(T+d)Z | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0009 | 0.0012 | 0.0019 | 0.0019 | 0.0052 | 0.0052 | 0.0046 | 0.0066 | 0.0352 | 0.0018 | 0.0041 | 0.0254 | 0.0278 | 0.0192 | 0.0428 | 0.0357 | 0.0196 | 0.0079 | |
MP3=FULL | 0.0049 | 0.0044 | 0.0016 | 0.0040 | 0.0259 | 0.0205 | 0.0082 | |||||||||||||
MP4=FULL | 0.0014 | 0.0050 | 0.0065 | 0.0041 | 0.0260 | 0.0189 | 0.0449 | 0.0455 | 0.0186 | |||||||||||
B2PLYP=FULL | 0.0003 | 0.0003 | 0.0006 | 0.0005 | 0.0017 | 0.0017 | 0.0015 | 0.0021 | 0.0021 | 0.0108 | 0.0006 | 0.0012 | 0.0077 | 0.0065 | 0.0129 | 0.0059 | 0.0024 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0050 | 0.0040 | 0.0259 | 0.0189 | 0.0448 | ||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0050 | 0.0377 | 0.0014 | 0.0041 | 0.0253 | 0.0293 | 0.0188 | 0.0439 | 0.0377 | 0.0203 | 0.0080 | ||||||||
CCSD(T)=FULL | 0.0050 | 0.0015 | 0.0040 | 0.0259 | 0.0303 | 0.0189 | 0.0448 | 0.0388 | 0.0454 | 0.0186 | ||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ |