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

Geometry Comparison

Cu2 (Copper dimer)


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

Experimental bond length is 2.220  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 2.264
composite G2 2.152

Calculated bond length in Å
Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF 2.461 2.461 2.156 2.152 2.152 2.428 2.374 2.374 2.138 2.435    
density functional SVWN 2.220         2.169            
BLYP 2.281 2.281 2.024 2.017 2.017 2.265     2.010      
B3LYP 2.303 2.303 2.029 2.023 2.023 2.272 2.220 2.219 2.017 2.274    
B3LYPultrafine                       2.209
B3PW91 2.323 2.323 2.025 2.020 2.020 2.256 2.211 2.211 2.014      
mPW1PW91 2.333 2.333 2.028     2.259            
M06-2X       2.076                
PBEPBE 2.295 2.295 2.015 2.009 2.009 2.243 2.213 2.213 2.003      
PBE1PBE       2.023                
HSEh1PBE       2.022                
TPSSh       2.075   2.226         2.230  
Moller Plesset perturbation MP2     2.058 2.029 2.029 2.251 2.227 2.227 2.016 2.299    
MP2=FULL     2.053 2.017 2.017 2.228 2.219 2.219 1.984      
MP3           2.128            
MP3=FULL       2.127   2.255            
MP4 2.146     2.008                
B2PLYP       2.023             2.240  
Configuration interaction CID     2.096 2.074     2.277 2.277        
CISD 2.726 2.726   2.068     2.273 2.273        
Quadratic configuration interaction QCISD             2.246 2.246        
Coupled Cluster CCD           2.291 2.277 2.277 2.049      
CCSD(T)             2.267 2.262        

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 2.412   2.412   2.420 2.371
density functional B3LYP 2.266   2.266   2.259 2.245
Moller Plesset perturbation MP2 2.286   2.286   2.330 2.236
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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