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

Geometry Comparison

LiBr (Lithium Bromide)


distance is atom 1 (Li) to atom 2 (Br)

Experimental bond length is 2.170  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.804
PM6 2.170
composite G2 2.190
G3B3 2.198
G4 2.185
CBS-Q 2.196

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 2.046 2.241 2.178 2.223 2.189 2.189 2.213 2.195 2.195 2.181 2.196 2.216     2.197 2.225 2.199 2.197
density functional LSDA 2.041 2.202 2.137 2.183 2.149 2.149 2.173 2.154 2.154 2.137     2.187 2.154   2.179    
SVWN   2.202     2.149   2.173                      
BLYP 2.059 2.222 2.163 2.204 2.177 2.177 2.206 2.187 2.187 2.167                
B1B95 2.056 2.222 2.158 2.203 2.169 2.170 dnf   dnf       2.209 2.176   2.207    
B3LYP 2.049 2.217 2.156 2.199 2.169 2.169 2.196 2.177 2.177 2.160   2.201 2.205   2.177 2.207 2.179 2.177
B3LYPultrafine         2.169                       2.180  
B3PW91 2.055 2.228 2.165 2.208 2.175 2.175 2.199 2.180 2.180 2.165                
mPW1PW91 2.052 2.225 2.161 2.205 2.173 2.173 2.197 2.176 2.176 2.162                
M06-2X         2.172                          
PBEPBE 2.059 2.225 2.163 2.205 2.175 2.175 2.201 2.181 2.181 2.165 2.182              
PBEPBEultrafine         2.174                          
PBE1PBE         2.170                          
HSEh1PBE         2.171                          
TPSSh         2.178   2.200             2.184        
Moller Plesset perturbation MP2 2.048 2.243 2.181 2.230 2.197 2.197 2.223 2.187 2.187 2.184   2.214 2.230 2.193 2.187 2.239 2.196 2.190
MP2=FULL 2.048 2.243 2.179 2.230 2.191 2.190 2.214 2.178 2.178 2.156   2.213   2.174 2.168 2.208 2.168  
MP3         2.196   2.196                      
MP3=FULL         2.190   2.211                      
MP4 2.053 2.245     2.196       2.186 2.184       2.194        
B2PLYP         2.176                          
Configuration interaction CID   2.244     2.195       2.186 2.180                
CISD   2.245     2.195       2.186 2.181                
Quadratic configuration interaction QCISD 2.051 2.246   2.234 2.197 2.197 2.222 2.187 2.187 2.183     2.231 2.193        
QCISD(T)   2.246 2.183 2.234 2.197   2.223 2.187 2.187 2.184                
Coupled Cluster CCD 2.045 2.244   2.232 2.196 2.196 2.221 2.186 2.186 2.182     2.230          
CCSD(T)     2.182 2.234 2.196   2.196 2.187 2.187 2.184 2.200   2.232 2.194   2.242 2.196  

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 2.278   2.229   2.288 2.273
density functional B3LYP 2.278   2.235   2.269 2.257
Moller Plesset perturbation MP2 2.295   2.240   2.284 2.277
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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