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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0035 | 0.0295 | 0.0295 | 0.0315 | 0.0297 | 0.0408 | 0.0456 | 0.0438 | 0.0469 | 0.0359 | 0.0601 | 0.0478 | 0.0604 | 0.0822 | 0.0832 |
MP3=FULL | 0.0230 | 0.0363 | 0.0489 | 0.0407 | 0.0488 | |||||||||||
MP4=FULL | 0.0232 | 0.0220 | 0.0356 | 0.0375 | 0.0485 | 0.0733 | 0.0705 | |||||||||
B2PLYP=FULL | -0.0015 | 0.0063 | 0.0063 | 0.0077 | 0.0082 | 0.0112 | 0.0126 | 0.0129 | 0.0144 | 0.0105 | 0.0169 | 0.0132 | 0.0178 | 0.0245 | 0.0245 | |
Quadratic configuration interaction | QCISD(T)=FULL | 0.0177 | 0.0314 | 0.0425 | 0.0681 | 0.0648 | ||||||||||
Coupled Cluster | CCSD=FULL | 0.0185 | 0.0243 | 0.0372 | 0.0320 | 0.0417 | 0.0679 | 0.0638 | ||||||||
CCSD(T)=FULL | 0.0178 | 0.0371 | 0.0316 | 0.0427 | 0.0683 | 0.0648 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |