return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Geometry Comparison

DCl (Hydrochloric acid-d)


distance is atom 1 (Cl) to atom 2 (H)

Experimental bond length is 1.275  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.267
PM6 1.298
composite G3 1.266
G3B3 1.290
G4 1.284

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 daug-cc-pVTZ
hartree fock HF 1.313 1.294 1.267 1.295 1.266 1.266 1.266 1.272 1.270 1.265 1.264 1.272 1.277 1.267 1.265 1.277 1.267 1.266 1.267
density functional LSDA 1.345 1.327 1.297 1.330 1.297 1.294 1.295 1.301 1.295 1.291     1.303 1.292   1.303 1.292    
BLYP 1.354 1.329 1.300 1.333 1.301 1.297 1.298 1.304 1.297 1.294     1.307 1.293   1.305      
B1B95 1.338   1.283 1.313 1.282 1.280 1.281 1.287 1.281 1.278     1.290 1.278   1.288      
B3LYP 1.342 1.317 1.289 1.321 1.290 1.286 1.287 1.292   1.284 1.280 1.289 1.297 1.283 1.282 1.295 1.284 1.282  
B3LYPultrafine         1.290                       1.284    
B3PW91   1.313 1.286 1.316 1.286 1.282 1.283 1.289   1.280     1.293 1.282   1.292      
mPW1PW91   1.310 1.283 1.313 1.283 1.280 1.280 1.287 1.282 1.278     1.290 1.279   1.290      
M06-2X     1.283   1.283           1.277                
PBEPBE 1.349 1.325 1.296 1.328 1.297 1.293 1.293 1.300 1.294 1.290 1.287   1.303 1.291   1.302 1.291    
PBEPBEultrafine         1.297                            
PBE1PBE         1.283                            
HSEh1PBE   1.312     1.284   1.282             1.281          
TPSSh         1.286   1.284     1.282       1.283          
wB97X-D     1.285   1.285   1.282   1.283     1.285 1.282 1.280     1.281    
B97D3   1.313     1.290   1.286   1.286   1.280 1.288   1.283     1.283   1.283
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.314 1.279 1.317 1.281 1.269 1.270 1.284 1.273 1.274   1.276 1.285 1.273 1.272 1.288 1.275    
MP2=FULL   1.314     1.280 1.268 1.269 1.284         1.284   1.271 1.287      
MP3         1.283   1.270                        
MP3=FULL         1.284   1.270                        
MP4   1.321     1.285     1.290           1.277          
B2PLYP         1.284                 1.279          
B2PLYP=FULLultrafine         1.284               1.290 1.278     1.279    
Configuration interaction CID         1.282     1.286           1.272          
CISD   1.321     1.283                 1.273          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.323 1.326   1.285 1.272 1.273 1.289         1.289 1.276          
QCISD(T)         1.287 1.273 1.274 1.292         1.290 1.277          
Coupled Cluster CCD   1.321     1.285 1.272 1.272 1.289         1.288 1.275          
CCSD         1.285 1.272 1.273 1.290         1.289 1.275          
CCSD(T)         1.287 1.273 1.274 1.292     1.277   1.290 1.277          
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 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 1.300 1.275 1.306 1.276 1.289 1.295     1.264
density functional B1B95 1.325 1.297 1.330 1.297 1.312 1.312      
B3LYP 1.328 1.299 1.333 1.298 1.315 1.318     1.281
PBEPBE                 1.288
Moller Plesset perturbation MP2 1.321 1.290 1.328 1.289 1.307 1.314     1.270
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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