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Geometry Comparison

SeCl2 (Selenium Dichloride)


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

Experimental bond length is 2.157  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.164
PM6 2.227
composite G2 2.158
G3 2.155
G3B3 2.196
G4 2.181
CBS-Q 2.160

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.196 2.313 2.153 2.290 2.157 2.157 2.153 2.162 2.162 2.124 2.139 2.164 2.162 2.145 2.142 2.163 2.145 2.141 2.142 2.163 2.145
density functional LSDA                                     2.141    
BLYP 2.266 2.366 2.211 2.360 2.225 2.225 2.221 2.235 2.235 2.183 2.205 2.235 2.231 2.213   2.230 2.213   2.208 2.230 2.213
B1B95 2.219 2.154 2.154 2.297 2.163 2.163 2.158 2.168 2.168 2.125 dnf 2.169 2.166 2.148   2.166 2.149   2.145 2.166 2.149
B3LYP 2.241 2.337 2.183 2.327 2.194 2.194 2.190 2.201 2.201 2.155 2.174 2.202 2.199 2.181 2.177 2.198 2.181 2.177 2.177 2.198 2.181
B3LYPultrafine   2.337     2.194 2.194 2.190 2.201   2.155 2.174 2.202 2.199 2.181   2.198 2.181   2.177 2.198 2.181
B3PW91 2.230 2.322 2.165 2.309 2.175 2.175 2.169 2.179 2.179 2.136 2.153 2.180 2.178 2.160   2.177 2.160   2.156 2.177 2.160
mPW1PW91 2.223 2.316 2.159 2.300 2.167 2.167 2.162 2.171 2.171 2.130 2.146 2.172 2.170 2.153   2.170 2.153   2.149 2.170 2.153
M06-2X 2.211 2.314 2.161 2.294 2.164 2.164 2.159 2.170 2.170 2.129 2.146 2.173 2.168 2.153   2.168 2.154   2.150 2.169 2.154
PBEPBE 2.246 2.341 2.182 2.331 2.193 2.193 2.189 2.200 2.200 2.152 2.172 2.201 2.197 2.179   2.197 2.180   2.175 2.197 2.180
PBEPBEultrafine   2.341     2.193 2.193 2.189 2.200   2.152 2.172 2.201 2.197 2.179   2.197 2.180   2.175 2.197 2.180
PBE1PBE 2.221 2.157 2.157 2.299 2.165 2.165 2.160 2.169 2.169 2.127 2.144 2.170 2.168 2.151   2.168 2.151   2.147 2.168 2.151
HSEh1PBE 2.222 2.318 2.160 2.304 2.169 2.169 2.164 2.173 2.173 2.131 2.147 2.174 2.172 2.154   2.172 2.155   2.150 2.172 2.155
TPSSh 2.237 2.330 2.172 2.317 2.180 2.180 2.175 2.185 2.185 2.141 2.158 2.187 2.184 2.166 2.162 2.184 2.166 2.162 2.162 2.184 2.166
wB97X-D 2.221 2.308 2.158 2.292 2.165 2.165 2.160 2.170 2.170 2.129 2.146 2.171 2.168 2.153 2.150 2.169 2.154 2.150 2.149 2.169 2.153
B97D3 2.259 2.350 2.190 2.340 2.203 2.203 2.198 2.210 2.210 2.161 2.181 2.210 2.207 2.188 2.184 2.206 2.188 2.184 2.183 2.206 2.188
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.223 2.361 2.162 2.348 2.172 2.172 2.168 2.176 2.176 2.131 2.145 2.174 2.176 2.147 2.136 2.184 2.148 2.135 2.143 2.183 2.146
MP2=FULL 2.223 2.361 2.162 2.349 2.169 2.169 2.165 2.174 2.174 2.118 2.137 2.174 2.174 2.142 2.134 2.183 2.140 2.131 2.137 2.182 2.137
MP3                                     2.153    
MP3=FULL                                     2.149    
MP4                                     2.159    
MP4=FULL                                     2.153    
B2PLYP 2.231 2.345 2.173 2.333 2.184 2.184 2.179 2.190 2.190 2.144 2.162 2.190 2.188 2.167   2.191 2.168   2.163 2.191 2.167
B2PLYP=FULL 2.231 2.345 2.173 2.333 2.183 2.183 2.178 2.189 2.189 2.140 2.159 2.190 2.188 2.165   2.191 2.165   2.161 2.191 2.164
B2PLYP=FULLultrafine 2.231 2.345 2.173 2.333 2.183 2.183 2.178 2.189 2.189 2.140 2.159 2.190 2.188 2.165   2.191 2.165   2.161 2.191 2.164
Configuration interaction CID   2.356 2.160 2.343 2.169     2.171     2.139   2.172 2.142         2.139 2.175 2.140
CISD   2.359 2.161 2.346 2.170     2.172     2.140   2.173 2.142         2.139 2.176 2.141
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.380 2.174 2.369 2.183 2.183 2.179 2.187 2.187 2.140 2.155 2.186 2.188 2.158   2.194 2.158   2.154 2.194 2.157
QCISD(T)         2.190     2.195     2.162 2.194 2.195 2.164   2.202 2.166   2.161 2.202 2.164
QCISD(T)=FULL         2.187   2.183       2.155   2.194 2.159 2.149 2.201 2.158 dnf 2.155 2.201 2.154
Coupled Cluster CCD   2.373 2.170 2.362 2.180 2.180 2.175 2.183 2.183 2.137 2.152 2.182 2.184 2.155   2.190 2.155   2.151 2.190 2.154
CCSD         2.183 2.183 2.178 2.186 2.186 2.139 2.154 2.185 2.188 2.157 2.145 2.193 2.157 2.143 2.154 2.193 2.156
CCSD=FULL         2.180         2.128 2.148 2.185 2.186 2.152 2.142 2.192 2.150 2.140 2.148 2.192 2.147
CCSD(T)         2.189 2.189 2.185 2.195 2.195 2.144 2.162 2.194 2.195 2.164 2.151 2.202 2.165 2.150 2.161 2.201 2.163
CCSD(T)=FULL         2.186           2.155 2.194 2.194 2.159 2.148 2.201 2.158 2.146 2.155 2.200 2.153
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 daug-cc-pVDZ 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 2.274   2.276   2.299 2.288     2.143
density functional BLYP                 2.209
B1B95                 2.145
B3LYP 2.324   2.325   2.345 2.331     2.177
B3LYPultrafine                 2.177
B3PW91                 2.156
mPW1PW91                 2.149
M06-2X                 2.151
PBEPBE                 2.175
PBEPBEultrafine                 2.175
PBE1PBE                 2.147
HSEh1PBE                 2.151
TPSSh                 2.162
wB97X-D 2.290   2.291   2.311 2.297     2.149
B97D3                 2.184
Moller Plesset perturbation MP2 2.337   2.338   2.352 2.342     2.142
MP2=FULL                 2.140
B2PLYP                 2.163
B2PLYP=FULL                 2.162
B2PLYP=FULLultrafine                 2.162
Configuration interaction CID                 2.138
CISD                 2.138
Quadratic configuration interaction QCISD                 2.154
QCISD(T)                 2.160
QCISD(T)=FULL                 2.158
Coupled Cluster CCD                 2.151
CCSD                 2.153
CCSD=FULL                 2.151
CCSD(T)                 2.160
CCSD(T)=FULL                 2.158
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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