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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-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0000 | 0.0002 | 0.0002 | 0.0007 | -0.0654 | 0.0048 | 0.0137 | -0.0603 | 0.0056 | 0.0081 | 0.0117 | 0.0023 | 0.0018 | 0.0121 | 0.0172 | 0.0389 | 0.0181 | 0.0216 | 0.0371 | 0.0275 |
MP3=FULL | 0.0718 | 0.0210 | |||||||||||||||||||
B2PLYP=FULL | 0.0001 | -0.0000 | -0.0000 | 0.0002 | 0.0016 | 0.0016 | 0.0042 | 0.0026 | 0.0026 | 0.0023 | 0.0040 | 0.0007 | 0.0006 | 0.0040 | 0.0126 | 0.0074 | 0.0126 | 0.0089 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0051 | 0.0132 | 0.0016 | 0.0148 | 0.0502 | 0.0261 | 0.0507 | 0.0317 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0050 | 0.0090 | 0.0127 | 0.0025 | 0.0017 | 0.0141 | 0.0185 | 0.0494 | 0.0257 | 0.0252 | 0.0484 | 0.0312 | ||||||||
CCSD(T)=FULL | -0.2410 | 0.0131 | 0.0024 | 0.0017 | 0.0148 | 0.0196 | 0.0485 | 0.0264 | 0.0240 | 0.0500 | 0.0315 | ||||||||||
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-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |