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

Geometry Comparison

MgCl (magnesium monochloride)


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

Experimental bond length is 2.199  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 dnf
PM3 1.874
PM6 2.224
composite G2 2.235
G3 2.235
G3B3 2.238
G4 2.227
CBS-Q 2.235

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-pV(T+d)Z
hartree fock HF 2.166 2.303 2.239 2.308 2.235 2.235 2.238 2.235 2.235 2.217 2.213 2.261 2.235   2.215   2.218 2.215 2.216
ROHF   2.302 2.238   2.234 2.234 2.237 2.234                      
density functional LSDA 2.154 2.279 2.217 2.281 2.214 2.214 2.219 2.218 2.218 2.196     2.215 2.196   2.224      
SVWN   2.279     2.214   2.219                        
BLYP 2.190 2.312 2.251 2.322 2.254 2.254 2.262 2.262 2.262 2.238           2.265      
B1B95 2.171 2.293 2.230 2.298 2.227 2.229 dnf 2.233 2.233 2.213     2.230 2.211   dnf      
B3LYP 2.177 2.299 2.237 2.306 2.238 2.238 2.244 2.243   2.222 2.221 2.262 2.238   2.221   2.226 2.222 2.222
B3LYPultrafine         2.238                       2.229    
B3PW91   2.301 2.239 2.303 2.233 2.233 2.237 2.236   2.217           2.242      
mPW1PW91   2.297   2.299 2.230 2.230 2.234 2.232 2.232 2.213           2.239      
M06-2X         2.230                            
PBEPBE   2.306     2.244 2.244 2.249 2.248 2.248 2.226 2.225   2.244 2.227          
PBEPBEultrafine         2.243                            
PBE1PBE         2.229                            
HSEh1PBE         2.230                            
TPSSh         2.238   2.240             2.227          
Moller Plesset perturbation MP2   2.311 2.223 2.319 2.220 2.220 2.225 2.224 2.224 2.218   2.256 2.231   2.217 2.256 2.225 2.220 2.217
MP2=FULL   2.312     2.218 2.218 2.223 2.223             2.198 2.256     2.202
MP3         2.218   2.224                        
MP3=FULL         2.222   2.226                        
MP4         2.222     2.225           2.217          
B2PLYP         2.228                 2.224          
Configuration interaction CID         2.220     2.222                      
CISD         2.221                            
Quadratic configuration interaction QCISD   2.316     2.222   2.226 2.225 2.225       2.232 2.216          
QCISD(T)         2.223     2.227                      
Coupled Cluster CCD         2.220     2.222         2.230            
CCSD         2.222     2.224                      
CCSD(T)         2.223 2.223   2.226     2.221   2.233 2.217   2.258 2.224    

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 2.325 2.234 2.319 2.235 2.266 2.298
density functional B1B95   2.246        
B3LYP 2.334 2.248 2.328 2.248 2.276 2.300
Moller Plesset perturbation MP2 2.340 2.241 2.334 2.231 2.274 2.307
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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