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Geometry Comparison

TiCl (Titanium Monochloride)


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

Experimental bond length is 2.265  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 2.180
composite G2 2.338
CBS-Q 2.335

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 2.241 2.402 2.356 2.377 2.338 2.338 2.334 2.310 2.310 2.328   2.333 2.328 2.324 2.332 2.327 2.327
ROHF   2.403 2.357 2.378 2.340 2.340 2.335 2.313 2.313     2.335 2.329 2.325 2.333 2.328  
density functional LSDA 2.173   2.183 2.256 2.203 2.203 2.231 2.246 2.246 2.188   2.239 2.226 2.223 2.227 2.223  
BLYP 2.230 2.326 2.285 2.309 2.276 2.276 2.245 2.259 2.259 2.264   2.284 2.239 2.242 2.245 2.244  
B1B95 2.208   2.261 2.280 2.249 2.249 dnf 2.239 2.239 2.241   2.241 2.233 2.231 2.236 dnf  
B3LYP 2.219 2.304 2.303 2.292 2.262 2.262 2.248 2.255 2.255 2.253   2.254 2.245 2.245 2.249 2.247  
B3LYPultrafine   2.303     2.262 2.262 2.249 2.255       2.254 2.245 2.245 2.249 2.247  
B3PW91 2.209 2.294 2.262 2.282 2.250 2.250 2.235 2.240 2.240 2.241   2.241 2.233 2.230 2.236 2.233  
mPW1PW91 2.207 2.294 2.262 2.282 2.250 2.250 2.236 2.240 2.240 2.242   2.241 2.235 2.232 2.238 2.234  
M06-2X 2.224 2.322 2.288 2.306 2.275 2.275 2.263 2.263 2.263 2.269 2.259 2.268 2.264 2.262 2.266 2.263  
PBEPBE 2.212 2.281 2.257 2.289 2.255 2.255 2.223 2.234 2.234 2.241   2.231 2.219 2.218 2.223 2.220  
PBEPBEultrafine   2.279     2.255 2.255 2.225 2.235       2.232 2.220 2.219 2.224 2.221  
PBE1PBE 2.205   2.261 2.281 2.249 2.249 2.234 2.239 2.239 2.241   2.240 2.233 2.230 2.236 2.232  
HSEh1PBE 2.206 2.294 2.261 2.281 2.249 2.249 2.235 2.239 2.239 2.241   2.240 2.232 2.230 2.235 2.232  
TPSSh 2.210 2.296 2.264 2.284 2.253 2.253 2.237 2.245 2.245 2.244   2.243 2.235 2.233 2.239 2.235  
wB97X-D 2.225 2.308 2.275 2.294 2.263 2.263 2.371 2.256 2.256 2.288   2.260 2.301 2.367 2.304 2.299  
B97D3                     2.242           2.239
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.228 2.385 2.324 2.350 2.289 2.289 2.273 2.251 2.251 2.288   2.281 2.273 2.272 2.290 2.279  
MP2=FULL 2.226 2.388 2.316 2.351 2.272 2.272 2.245 2.222 2.222 2.250   2.256 2.245 2.224 2.246 2.227  
ROMP2 2.229   2.324 2.350 2.289 2.289 2.274 2.252 2.252 2.288   2.282 2.274 2.273 2.291    
MP3         2.291   2.275         2.283 2.274 2.275      
MP3=FULL   2.393 2.322 2.357 2.283 2.283 2.261 2.242 2.242 2.265   2.275 2.259 2.250 2.262 2.253  
MP4   2.381     2.284       2.246     2.274 2.263 2.265 2.281 2.273  
MP4=FULL   2.388     2.275       2.226       2.245 2.228 2.247 2.231  
B2PLYP 2.221 2.328 2.331 2.308 2.268 2.268 2.252 2.253 2.253 2.262   2.259 2.251 2.249 2.259 2.253  
B2PLYP=FULL 2.221 2.330 2.323 2.309 2.263 2.263 2.244 2.244 2.244 2.250   2.252 2.242 2.236 2.246 2.239  
B2PLYP=FULLultrafine 2.221 2.328 2.322 2.309 2.263 2.263 2.245 2.244 2.244 2.251   2.252 2.243 2.236 2.246 2.239  
Configuration interaction CID   dnf 2.331 2.363 2.298     2.262                  
CISD   2.396 2.329 2.360 2.296     2.260                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.427 2.364 2.391 2.317 2.317 2.295 2.273 2.273 2.310   2.320 dnf dnf dnf dnf  
QCISD(T)         2.316     2.272       2.321 2.293 2.286 2.310 2.294  
QCISD(T)=FULL         2.283   2.256           2.255 2.236 2.254 2.238  
Coupled Cluster CCD   2.429 2.365 2.394 2.321 2.321 2.304 2.276 2.276 2.315   2.326 2.303 2.298 2.320 2.304  
CCSD         2.317         2.310   2.319 dnf dnf dnf dnf  
CCSD=FULL         2.286         2.266   2.278 2.260 2.247 2.260 2.249  
CCSD(T)         2.316 2.316   2.269       2.320 2.292 2.287 2.310 2.294  
CCSD(T)=FULL         2.283             2.275 2.255 2.239 2.255 2.241  
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 aug-cc-pVDZ aug-cc-pVTZ 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 2.365   2.368   2.361 2.350     2.321
density functional B3LYP 2.285   2.284   2.276 2.258     2.241
PBEPBE                 2.218
wB97X-D 2.349   2.349   2.286 2.331      
Moller Plesset perturbation MP2 2.322   2.326   2.332 2.289     2.264
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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