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 | 0.0048 | 0.0131 | 0.0158 | 0.0328 | 0.0328 | 0.0330 | 0.0533 | 0.0533 | 0.1472 | 0.0017 | 0.0130 | 0.0446 | 0.0201 | 0.0138 | 0.0473 | 0.0349 | |
MP3=FULL | 0.0271 | 0.0269 | -0.0090 | 0.0105 | 0.0276 | |||||||||||||
MP4=FULL | 0.0050 | 0.0330 | 0.0535 | 0.0136 | 0.0444 | 0.0151 | 0.0455 | |||||||||||
B2PLYP=FULL | 0.0016 | 0.0033 | 0.0046 | 0.0072 | 0.0131 | 0.0131 | 0.0132 | 0.0197 | 0.0197 | 0.0548 | 0.0006 | 0.0048 | 0.0134 | 0.0049 | 0.0152 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0317 | 0.0132 | 0.0357 | 0.0146 | 0.0379 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0287 | 0.1321 | -0.0042 | 0.0118 | 0.0337 | 0.0109 | 0.0121 | 0.0370 | 0.0225 | ||||||||
CCSD(T)=FULL | 0.0312 | -0.0042 | 0.0131 | 0.0356 | 0.0112 | 0.0138 | 0.0379 | 0.0236 | ||||||||||
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 |