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Geometry Comparison

HO2 (Hydroperoxy radical)


distance is atom 1 (O) to atom 2 (O)

Experimental bond length is 1.331  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.177
PM3 1.266
PM6 1.229
composite G2 1.309
G3 1.314
G3B3 1.331
G3MP2 1.309
G4 1.321
CBS-Q 1.307

Calculated bond length in Å
Methods with standard basis sets
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.345 1.402 1.402 1.364 1.309 1.314 1.314 1.307 1.299 1.302 1.297 1.306 1.311 1.309 1.299 1.302 1.301 1.299 1.301 1.301 1.290
ROHF   1.420 1.420 1.379 1.312 1.312 1.311 1.301 1.302     1.309 1.307 1.305 1.302 1.305 1.304 1.302 1.304 1.304  
density functional LSDA 1.364 1.385 1.385 1.375 1.313 1.315 1.316 1.309 1.313 1.309   1.313 1.312 1.312   1.312 1.310   1.310 1.309  
BLYP 1.408 1.417 1.417 1.392 1.351 1.351 1.353 1.349 1.357 1.339   1.362 1.348 1.349   1.356 1.357   1.357 1.357  
B1B95 1.373 1.396 1.396 1.366 1.319 1.319 1.320 1.316 1.316 1.313   1.314 1.317 1.316   1.316 1.311   1.311 1.310  
B3LYP 1.378 1.404 1.404 1.376 1.332 1.332 1.334 1.329 1.328 1.321 1.320 1.332 1.329 1.330 1.326 1.327 1.329 1.318 1.328 1.328  
B3LYPultrafine   1.422     1.332 1.331 1.334 1.327       1.332 1.328 1.329   1.328 1.323   1.328 1.328  
B3PW91 1.368 1.400 1.400 1.370 1.324 1.321 1.322 1.321 1.317 1.314   1.321 1.322 1.318   1.317     1.317 1.317  
mPW1PW91 1.361 1.411 1.412 1.378 1.316 1.316 1.317 1.310 1.311 1.310   1.316 1.313 1.313   1.312 1.312   1.312 1.312  
M06-2X 1.361 1.407 1.380 1.370 1.311 1.312 1.312 1.306 1.308 1.304 1.302 1.311 1.308 1.309   1.307 1.308   1.308 1.308  
PBEPBE 1.389 1.432 1.433 1.408 1.332 1.333 1.334 1.330 1.337 1.327 1.330 1.341 1.335 1.330   1.337 1.338   1.337 1.337  
PBEPBEultrafine   1.433     1.332 1.340 1.342 1.335       1.341 1.337 1.338   1.337 1.338   1.337 1.337  
PBE1PBE 1.367 1.411 1.411 1.377 1.315 1.315 1.316 1.308 1.310 1.308   1.314 1.311 1.311   1.310 1.311   1.311 1.310  
HSEh1PBE 1.368 1.412 1.412 1.379 1.316 1.316 1.317 1.309 1.311 1.309   1.315 1.312 1.312   1.311 1.312   1.312 1.312  
TPSSh   1.430 1.430 1.402 1.336 1.337 1.338 1.331       1.337 1.334 1.334   1.333 1.333   1.333 1.332  
wB97X-D     1.374   1.313   1.313   1.309     1.311 1.313 1.308     1.307        
B97D3   1.389     1.330   1.329   1.326   1.322 1.336   1.325     1.329       1.329
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.332 1.405 1.405 1.378 0.983 1.326 1.329 1.305 1.309 1.308   1.318 1.318 1.315 1.307 1.321 1.313 1.307 1.312 1.313  
MP2=FULL 1.372 1.406 1.406 1.382 1.326 1.325 1.328 1.306 1.308 1.306   1.319 1.315 1.309 1.305 1.321 1.308 1.305 1.310 1.311  
ROMP2 1.373 1.436 1.436 1.413 1.326 1.326 1.328 1.305 1.308 1.306   1.318 1.315 1.311   1.320     1.310 1.311  
MP3         1.328   1.329         1.320 1.317 1.313         1.312 1.312  
MP3=FULL         1.327   1.329         1.319 1.317 1.308         1.310 1.310  
MP4   1.418 1.418 1.396 1.340 1.341 1.344 1.321 1.324     1.336 1.331 1.328   1.338 1.329   1.327 1.329  
MP4=FULL   1.418     1.339       1.323       1.331 1.323   1.338 1.324   dnf 1.327  
B2PLYP 1.378 1.426 1.426 1.402 1.334 1.335 1.338 1.325 1.326 1.324   1.334 1.329 1.329   1.331 1.329   1.328 1.329  
B2PLYP=FULL 1.378 1.395 1.426 1.402 1.325 1.335 1.326 1.325 1.326 1.324   1.333 1.329 1.328   1.331 1.328   1.328 1.328  
B2PLYP=FULLultrafine         1.332               1.326 1.323     1.323        
Configuration interaction CID   1.416 1.416 1.388 1.325 1.324 1.324 1.304         1.313 1.307         1.306 1.306  
CISD   1.431 1.431 1.405 1.329 1.329 1.330 1.309         1.319 1.311         1.310 1.310  
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.425 1.473 1.466 1.353 1.353 1.347 1.331 1.333 1.331   1.345 1.333 0.969   1.348 1.335   1.334 1.335  
QCISD(T)   1.476 1.476   1.353 1.353 1.357 1.333       1.348 1.344 1.339   1.351 1.341   1.339 1.341  
QCISD(T)=FULL         1.353   1.356           1.343 1.335 1.331 1.350 1.335 1.331 1.337 1.339  
QCISD(TQ)         1.351   1.354           1.341 1.336 1.331 1.348 1.338 dnf      
QCISD(TQ)=FULL         1.350   1.354           1.341 1.332 1.328 1.348 1.332 dnf      
Coupled Cluster CCD   1.418 1.418 1.390 1.329 1.329 1.331 1.316 1.312 1.310   1.322 1.319 1.314   1.323 1.314   1.313 1.314  
CCSD   1.457 1.457 1.439 1.344 1.344 1.346 1.322   1.323   1.336 1.333 1.327 1.320 1.338 1.327 1.320 1.326 1.327  
CCSD=FULL         1.343         1.322   1.335 1.333 1.322 1.318 1.338 1.321 1.317 1.324 1.325  
CCSD(T)         1.351 1.351   1.330       1.345 1.341 1.336 1.330 1.348 1.337 1.330 1.335 1.337  
CCSD(T)=FULL         1.351             1.344 1.341 1.332 1.328 1.348 1.332 1.327 1.334 1.335  
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.370 1.319 1.369 1.317 1.374 1.374     1.293
density functional B1B95 1.370 1.328              
B3LYP 1.397 1.348 1.396 1.346 1.393 1.393     1.319
PBEPBE                 1.325
Moller Plesset perturbation MP2 1.387 1.340 1.384 1.338 1.386 1.386     1.305
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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