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

Geometry Comparison

GeCl (Germanium monochloride)


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

Experimental bond length is 2.164  Å

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Calculated bond length in Å
Methods with predefined basis sets
composite G2 2.202
G3 2.202
G3B3 2.219
CBS-Q 2.200

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2.156 2.293 2.212 2.296 2.203 2.202 2.193 2.206 2.206 2.169 2.201 2.209 2.191 2.217 2.193
ROHF   2.294 2.212 2.297 2.203 2.203 2.193 2.206 2.206   2.201 2.210 2.192 2.217 2.194
density functional LSDA 2.067 2.179 2.179 2.253 2.169 2.169 2.160 2.172 2.172 2.137 2.170 2.178 2.158 2.181  
SVWN   2.242     2.169 2.169 2.160 2.172 2.172 2.137   2.178 2.158 2.181  
BLYP 2.108 2.293 2.238 2.320 2.239 2.239 2.231 2.242 2.242 2.203 2.238 2.243 2.227    
B1B95 2.103 2.198 2.198 2.274 2.188 2.188 2.178 2.192 2.192 2.156 2.189 2.195 2.179 2.200 2.180
B3LYP 2.107 2.279 2.217 2.297 2.214 2.214 2.205 2.217 2.217 2.180 2.213 2.219 2.203 2.225 2.204
B3LYPultrafine         2.213                   2.203
B3PW91 2.106 2.272 2.207 2.281 2.196 2.196 2.186 2.198 2.198 2.163 2.196 2.203 2.186    
mPW1PW91 2.108 2.269 2.201 2.276 2.191 2.191 2.180 2.193 2.193 2.157 2.190 2.197 2.180 2.202 2.181
M06-2X 2.117 2.264 2.200 2.286 2.198 2.198 2.189 2.206 2.206 2.169 2.202 2.206 2.193 2.213 2.194
PBEPBE   2.280 2.219 2.296 2.212 2.212 2.202 2.213 2.213 2.176 2.211 2.217 2.200 2.222 2.201
PBE1PBE 2.104 2.201 2.201 2.275 2.190 2.190 2.179 2.192 2.192 2.156 2.189 2.196 2.179 2.201 2.180
HSEh1PBE 2.104 2.269 2.201 2.277 2.192 2.192 2.182 2.194 2.194 2.158 2.191 2.198 2.180 2.203 2.182
TPSSh         2.200   2.190           2.188    
Moller Plesset perturbation MP2       2.312 2.189 2.189 2.181 2.190 2.190 2.163 2.178 2.193   2.215  
MP2=FULL       2.312 2.183 2.183 2.175 2.181 2.181 2.136 2.179 2.191   2.212  
ROMP2 2.159 2.188 2.188 2.312 2.188 2.188 2.180 2.189 2.189 2.163 2.177 2.193 2.164 2.213  
MP3         2.191   2.191                
MP3=FULL         2.187   2.178                
MP4   2.312     2.198       2.198       2.173    
Configuration interaction CID   2.305 2.195 2.314 2.193     2.192              
CISD   2.307 2.196 2.318 2.195     2.194              
Quadratic configuration interaction QCISD   2.312 2.199 2.325 2.198 2.198 2.190 2.197 2.197 2.167 2.187 2.204 2.173 2.223 2.176
QCISD(T)         2.201           2.190 2.205   2.226 2.179
Coupled Cluster CCD   2.307 2.194 2.317 2.193 2.193 2.185 2.193 2.193 2.165 2.184 2.200 2.171 2.220 2.175
CCSD         2.196             2.202 2.172    
CCSD(T)         2.199           2.189 2.204 2.174 2.224 2.178
CCSD(T)=FULL         2.195           2.191 2.202 2.166 2.221  

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 2.309   2.316   2.311 2.328
density functional B3LYP 2.313   2.314   2.314 2.326
Moller Plesset perturbation MP2 2.326   2.334   2.322 2.343
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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