Geometry Comparison
Se2- (selenium dimer anion)
distance is atom 1 (Se) to atom 2 (Se)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
2.227 |
| PM6 |
2.300 |
| composite |
G2 |
2.260 |
| CBS-Q |
2.263 |
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 |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| hartree fock |
HF |
2.243 |
2.397 |
2.256 |
2.361 |
2.260 |
2.260 |
2.260 |
2.276 |
2.276 |
2.209 |
2.281 |
2.271 |
2.263 |
2.260 |
2.272 |
2.262 |
2.258 |
| ROHF |
|
|
|
|
2.260 |
|
|
|
|
|
|
|
|
|
|
|
|
| density functional |
LSDA |
2.274 |
|
|
2.377 |
2.277 |
2.277 |
2.273 |
2.290 |
2.290 |
2.220 |
|
2.290 |
2.276 |
2.273 |
2.285 |
2.272 |
2.271 |
| SVWN |
|
2.403 |
|
|
|
|
2.273 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.318 |
|
2.326 |
2.449 |
2.344 |
2.344 |
2.339 |
2.363 |
2.363 |
2.285 |
|
2.362 |
2.349 |
|
|
|
|
| B1B95 |
2.269 |
2.266 |
2.266 |
2.378 |
2.273 |
2.273 |
2.269 |
2.290 |
2.290 |
2.219 |
|
2.287 |
2.277 |
2.273 |
2.282 |
2.274 |
2.271 |
| B3LYP |
2.293 |
2.436 |
2.295 |
2.412 |
2.309 |
2.309 |
2.306 |
2.325 |
2.325 |
2.252 |
2.330 |
2.324 |
2.312 |
2.308 |
2.319 |
2.308 |
2.306 |
| B3LYPultrafine |
|
|
|
|
2.309 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.282 |
2.420 |
2.278 |
2.392 |
2.288 |
2.288 |
2.284 |
2.303 |
2.303 |
2.232 |
|
2.301 |
2.289 |
|
|
|
|
| mPW1PW91 |
2.275 |
2.413 |
2.271 |
2.383 |
2.279 |
2.279 |
2.276 |
2.294 |
2.294 |
2.225 |
|
2.293 |
2.281 |
|
|
|
|
| M06-2X |
|
|
|
|
2.270 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.297 |
2.443 |
2.298 |
2.418 |
2.310 |
2.310 |
2.305 |
2.327 |
2.327 |
2.253 |
|
2.326 |
2.314 |
2.310 |
|
|
2.307 |
| HSEh1PBE |
|
|
|
|
2.282 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
2.286 |
2.471 |
2.287 |
2.445 |
2.303 |
2.303 |
2.301 |
2.319 |
2.319 |
2.234 |
2.311 |
2.304 |
|
|
2.311 |
|
|
| MP2FU |
2.286 |
2.471 |
2.285 |
2.446 |
2.295 |
2.295 |
2.293 |
2.312 |
2.312 |
2.215 |
|
2.302 |
|
|
|
|
|
| MP3 |
|
|
|
|
2.307 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.480 |
|
|
2.316 |
|
|
|
2.334 |
|
|
|
2.298 |
|
|
|
|
| B2PLYP |
|
|
|
|
2.305 |
|
2.303 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.458 |
2.277 |
2.429 |
2.291 |
|
|
2.304 |
|
|
|
|
|
|
|
|
|
| CISD |
|
2.461 |
2.279 |
2.433 |
2.292 |
|
|
2.306 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.472 |
2.290 |
2.445 |
2.304 |
2.304 |
2.305 |
2.321 |
2.321 |
2.237 |
|
2.308 |
2.285 |
|
|
|
|
| QCISD(T) |
|
|
|
|
2.315 |
|
|
|
|
|
|
2.321 |
2.297 |
|
2.328 |
|
|
| Coupled Cluster |
CCD |
|
2.467 |
2.287 |
2.440 |
2.301 |
2.301 |
2.300 |
2.316 |
2.316 |
2.234 |
|
2.304 |
2.280 |
|
2.309 |
|
|
| CCSD |
|
|
|
|
2.304 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
2.320 |
2.297 |
|
2.328 |
|
|
| CCSD(T)=FULL |
|
|
|
|
2.307 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
2.363 |
|
2.363 |
|
2.407 |
2.373 |
| density functional |
B3LYP |
2.422 |
|
2.422 |
|
2.465 |
2.430 |
| Moller Plesset perturbation |
MP2FC |
2.459 |
|
2.459 |
|
2.490 |
2.461 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
