![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles |
Experimental bond length is 1.350 Å
Display Options |
---|
semi-empirical | PM3 | 1.354 |
---|---|---|
PM6 | 1.364 | |
composite | G2 | 1.321 |
G3 | 1.321 | |
G3B3 | 1.339 | |
G4 | 1.334 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.354 | 1.332 | 1.332 | 1.333 | 1.316 | 1.321 | 1.316 | 1.319 | 1.319 | 1.318 | 1.317 | 1.313 | 1.322 | 1.317 | 1.323 | 1.317 | 1.317 |
density functional | BLYP | 1.411 | 1.367 | 1.367 | 1.349 | 1.352 | 1.353 | 1.349 | 1.348 | 1.353 | 1.346 | 1.353 | ||||||
B1B95 | 1.382 | 1.348 | 1.348 | 1.348 | 1.332 | 1.333 | 1.334 | 1.330 | 1.330 | 1.330 | 1.334 | 1.326 | 1.332 | |||||
B3LYP | 1.391 | 1.352 | 1.352 | 1.354 | 1.339 | 1.339 | 1.340 | 1.336 | 1.335 | 1.333 | 1.329 | 1.340 | 1.333 | 1.334 | ||||
B3LYPultrafine | 1.339 | 1.340 | 1.328 | 1.332 | ||||||||||||||
B3PW91 | 1.351 | 1.351 | 1.351 | 1.336 | 1.336 | 1.333 | 1.333 | 1.337 | 1.330 | 1.337 | ||||||||
mPW1PW91 | 1.348 | 1.348 | 1.333 | 1.333 | 1.334 | 1.330 | 1.331 | 1.331 | 1.334 | 1.334 | ||||||||
M06-2X | 1.350 | 1.329 | ||||||||||||||||
PBEPBE | 1.363 | 1.347 | 1.347 | 1.348 | 1.344 | 1.344 | 1.344 | 1.341 | 1.347 | 1.341 | ||||||||
PBEPBEultrafine | 1.339 | |||||||||||||||||
PBE1PBE | 1.334 | |||||||||||||||||
HSEh1PBE | 1.340 | 1.328 | 1.329 | 1.323 | ||||||||||||||
TPSSh | 1.340 | 1.341 | 1.338 | 1.334 | ||||||||||||||
wB97X-D | 1.349 | 1.335 | 1.336 | 1.332 | 1.330 | 1.336 | 1.330 | 1.330 | ||||||||||
B97D3 | 1.361 | 1.345 | 1.347 | 1.343 | 1.340 | 1.341 | 1.340 | 1.340 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.370 | 1.370 | 1.372 | 1.343 | 1.343 | 1.338 | 1.341 | 1.342 | 1.339 | 1.333 | 1.348 | 1.338 | |||||
MP2=FULL | 1.342 | 1.341 | ||||||||||||||||
MP3 | 1.339 | 1.338 | ||||||||||||||||
MP3=FULL | 1.337 | 1.338 | ||||||||||||||||
B2PLYP | 1.334 | 1.335 | ||||||||||||||||
B2PLYP=FULLultrafine | 1.334 | |||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.340 | ||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.347 | 1.331 | 1.345 | 1.327 | 1.339 | 1.339 | 1.316 | ||
density functional | B1B95 | 1.363 | 1.345 | |||||||
B3LYP | 1.370 | 1.351 | 1.367 | 1.347 | 1.359 | 1.360 | 1.334 | |||
PBEPBE | 1.341 | |||||||||
Moller Plesset perturbation | MP2 | 1.393 | 1.357 | 1.387 | 1.353 | 1.383 | 1.383 | 1.338 |