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IV.D.1. (XII.C.1.)

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 PM3 1.266
PM6 1.275
composite G2 1.309
G3 1.309
G3B3 1.332
G4 1.321
CBS-Q 1.298

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
hartree fock HF 1.357 1.433 1.433 1.382 1.314 1.309 1.308 1.297 1.299 1.299 1.297   1.303 1.301 1.299 1.302 1.301 1.298
ROHF   1.420 1.420 1.379 1.312 1.312 1.311 1.301         1.307 1.305        
density functional LSDA 1.364 1.405 1.405 1.375 1.314 1.314 1.316 1.309 1.311 1.307     1.311 1.311   1.310    
SVWN   1.405     1.314   1.316                      
BLYP 1.402 1.445 1.445 1.426 1.358 1.359 1.362 1.355 1.357 1.351     1.356 1.358   1.356    
B1B95 1.370 1.412 1.412 1.380 1.315 1.318 1.319 1.312 1.313 1.311     1.315 1.312   1.311    
B3LYP 1.383 1.422 1.422 1.394 1.332 1.332 1.333 1.327   1.324 1.324   1.329 1.329 1.326 1.327 1.328 1.325
B3LYPultrafine         1.332   1.334             1.330     1.323  
B3PW91   1.416 1.416 1.383 1.321 1.321 1.322 1.315   1.314     1.318 1.318   1.317    
mPW1PW91   1.411   1.378 1.316 1.316 1.317 1.310 1.311 1.309     1.313 1.313   1.312    
PBEPBE   1.433     1.339 1.340 1.342 1.335 1.337 1.333 1.333   1.337 1.339     1.338  
PBEPBEultrafine         1.338                          
PBE1PBE         1.315                          
HSEh1PBE         1.316                          
TPSSh         1.329   1.328             1.323        
Moller Plesset perturbation MP2   1.405 1.405 1.381 1.326 1.326 1.329 1.307 1.309 1.308   1.318 1.316 1.313   1.321 1.313  
MP2=FULL   1.406     1.326 1.325 1.328 1.306         1.315     1.321    
MP3         1.328   1.315                      
MP3=FULL         1.314   1.316                      
MP4   1.418 1.418 1.396 1.340 1.341 1.344 1.321         1.331 1.328        
B2PLYP         1.334                 1.321        
B2PLYP=FULLultrafine         1.333                          
Configuration interaction CID   1.416 1.416 1.388 1.324 1.324 1.324 1.304         1.313 1.307        
CISD   1.431 1.431 1.405 1.329 1.329 1.330 1.309         1.319 1.311        
Quadratic configuration interaction QCISD   1.473     1.353   1.356 1.331 1.333       1.342 0.969        
QCISD(T)   1.476 1.476   1.354 1.354 1.357 1.333         1.344 1.339        
Coupled Cluster CCD         1.330     1.309         1.319          
CCSD   1.458 1.458 1.439 1.344 1.344 1.346 1.322         1.333 1.327        
CCSD(T)         0.985 1.351   1.330           0.971        

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.370 1.319 1.369 1.317 1.374 1.374
density functional B1B95 1.378 1.328        
B3LYP 1.397 1.348 1.396 1.346 1.393 1.393
Moller Plesset perturbation MP2 1.387 1.340 1.384 1.338 1.386 1.386
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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