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 | 0.0019 | -0.0002 | 0.0014 | 0.0005 | 0.0054 | 0.0054 | 0.0056 | 0.0088 | 0.0088 | 0.0212 | -0.0013 | 0.0016 | 0.0066 | 0.0099 | 0.0020 | 0.0113 | 0.0121 |
MP3=FULL | 0.0040 | 0.0041 | -0.0027 | 0.0011 | 0.0041 | |||||||||||||
MP4=FULL | -0.0007 | 0.0050 | 0.0068 | 0.0019 | 0.0072 | 0.0024 | 0.0117 | |||||||||||
B2PLYP=FULL | 0.0009 | -0.0000 | 0.0005 | 0.0003 | 0.0019 | 0.0019 | 0.0020 | 0.0030 | 0.0030 | 0.0070 | -0.0005 | 0.0005 | 0.0020 | 0.0007 | 0.0034 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0047 | 0.0017 | 0.0059 | 0.0021 | 0.0099 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0042 | 0.0173 | -0.0018 | 0.0014 | 0.0052 | 0.0075 | 0.0017 | 0.0090 | 0.0095 | ||||||||
CCSD(T)=FULL | 0.0040 | -0.0021 | 0.0016 | 0.0055 | 0.0072 | 0.0020 | 0.0095 | 0.0099 | ||||||||||
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 |