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 | 0.0005 | -0.0004 | -0.0004 | 0.0051 | 0.0237 | 0.0335 | 0.0381 | 0.0271 | 0.0390 | 0.0387 | 0.0584 | 0.0555 | 0.0487 | 0.0575 | 0.0620 | ||
MP3=FULL | 0.0103 | 0.0213 | 0.0228 | 0.0280 | 0.0374 | |||||||||||||
MP4=FULL | -0.0043 | 0.0108 | 0.0252 | 0.0292 | 0.0445 | 0.0383 | 0.0439 | |||||||||||
B2PLYP=FULL | -0.0001 | -0.0007 | -0.0007 | 0.0013 | 0.0064 | 0.0086 | 0.0120 | 0.0107 | 0.0123 | 0.0100 | 0.0132 | 0.0136 | 0.0209 | 0.0170 | 0.0206 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0127 | 0.0333 | 0.0497 | 0.0438 | 0.0503 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0137 | 0.0309 | 0.0326 | 0.0466 | 0.0441 | 0.0422 | 0.0457 | 0.0503 | |||||||||
CCSD(T)=FULL | 0.0118 | 0.0279 | 0.0323 | 0.0489 | 0.0464 | 0.0426 | 0.0492 | 0.0518 | ||||||||||
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 |