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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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | 0.0004 | 0.0024 | 0.0024 | 0.0019 | -0.0542 | 0.0043 | 0.0043 | -0.0604 | 0.0035 | 0.0093 | 0.0038 | 0.0054 | 0.0053 | 0.0060 | 0.0086 | 0.0057 | 0.0066 |
| MP3=FULL | 0.0023 | 0.0011 | -0.0014 | 0.0032 | -0.0001 | |||||||||||||
| MP4=FULL | 0.0006 | 0.0024 | 0.0029 | 0.0036 | 0.0055 | 0.0067 | 0.0058 | |||||||||||
| B2PLYP=FULL | -0.0002 | 0.0006 | 0.0006 | 0.0006 | 0.0029 | 0.0029 | 0.0025 | 0.0002 | 0.0002 | 0.0056 | 0.0017 | 0.0045 | 0.0021 | 0.0063 | 0.0024 | |||
| Quadratic configuration interaction | QCISD(T)=FULL | 0.0027 | 0.0059 | -0.0030 | 0.0102 | -0.0019 | ||||||||||||
| Coupled Cluster | CCSD=FULL | 0.0120 | 0.0097 | 0.0162 | 0.0115 | 0.0135 | 0.0221 | 0.0127 | 0.0156 | |||||||||
| CCSD(T)=FULL | 0.0077 | 0.0102 | 0.0123 | 0.0039 | 0.0040 | 0.0210 | 0.0047 | 0.0067 | ||||||||||
| 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 |