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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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0238 | -0.0004 | 0.0031 | -0.0013 | 0.0013 | 0.0022 | 0.0039 | 0.0103 | 0.0057 | 0.0086 | 0.0047 | 0.0020 | 0.0040 | 0.0192 | 0.0163 | 0.0209 | 0.1178 | 0.0000 | 0.0090 | 0.0235 |
MP3=FULL | -0.0006 | -0.0041 | 0.0037 | 0.0020 | 0.0065 | 0.0074 | 0.0203 | ||||||||||||||
MP4=FULL | 0.0001 | 0.0027 | 0.0057 | 0.0021 | 0.0069 | 0.0164 | 0.0408 | 0.0079 | 0.0217 | ||||||||||||
B2PLYP=FULL | 0.0007 | -0.0016 | 0.0013 | -0.0002 | -0.0031 | 0.0009 | -0.0053 | 0.0021 | 0.0021 | 0.0182 | 0.0015 | 0.0008 | 0.0075 | 0.0058 | 0.0165 | 0.0029 | 0.0068 | ||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0027 | 0.0021 | 0.0068 | 0.0163 | 0.0406 | 0.0079 | 0.0214 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0013 | 0.0082 | 0.0034 | 0.0020 | 0.0037 | 0.0191 | 0.0158 | 0.0210 | 0.1245 | 0.0071 | 0.0195 | |||||||||
CCSD(T)=FULL | 0.0028 | 0.0037 | 0.0015 | 0.0073 | 0.0196 | 0.0164 | 0.0405 | 0.1278 | 0.0073 | 0.0078 | 0.0214 | ||||||||||
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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |