Geometry Comparison
KH (Potassium hydride)
distance is atom 1 (K) to atom 2 (H)
Experimental bond length is 2.243 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM6 |
1.645 |
| composite |
G2 |
2.322 |
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 |
| hartree fock |
HF |
|
2.361 |
2.353 |
2.361 |
2.322 |
2.320 |
2.320 |
2.307 |
2.307 |
2.313 |
2.308 |
2.386 |
| density functional |
LSDA |
2.094 |
2.297 |
2.285 |
2.294 |
2.254 |
2.250 |
2.251 |
2.200 |
2.199 |
2.231 |
|
|
| SVWN |
|
2.297 |
|
|
2.253 |
|
2.250 |
|
|
|
|
|
| BLYP |
|
2.342 |
2.324 |
2.336 |
2.299 |
2.297 |
2.297 |
2.252 |
2.252 |
2.275 |
|
|
| B1B95 |
|
|
|
|
2.284 |
|
|
|
|
|
|
|
| B3LYP |
|
2.327 |
2.313 |
2.322 |
2.285 |
2.283 |
2.283 |
2.244 |
2.244 |
2.264 |
|
2.337 |
| B3LYPultrafine |
|
|
|
|
2.285 |
|
|
|
|
|
|
|
| B3PW91 |
|
2.333 |
2.320 |
2.326 |
2.285 |
2.282 |
2.282 |
2.241 |
2.241 |
2.264 |
|
|
| mPW1PW91 |
|
2.327 |
2.316 |
|
2.280 |
2.278 |
2.278 |
2.239 |
2.238 |
2.261 |
|
|
| M06-2X |
|
|
|
|
2.276 |
|
|
|
|
|
|
|
| PBEPBE |
|
2.339 |
2.322 |
2.332 |
2.292 |
2.289 |
2.289 |
2.243 |
2.242 |
2.270 |
|
|
| PBEPBEultrafine |
|
|
|
|
2.292 |
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
2.280 |
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.382 |
2.367 |
2.378 |
2.318 |
2.296 |
2.296 |
2.263 |
2.243 |
2.282 |
|
2.377 |
| MP2FU |
|
2.382 |
2.364 |
2.378 |
2.318 |
2.296 |
2.296 |
2.262 |
2.241 |
2.282 |
|
|
| MP3 |
|
|
|
|
2.326 |
|
|
|
|
|
|
|
| MP4 |
|
2.403 |
|
|
2.332 |
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.293 |
|
2.284 |
|
|
|
|
|
| Configuration interaction |
CID |
|
2.405 |
2.387 |
2.396 |
2.334 |
|
|
2.276 |
|
|
|
|
| CISD |
|
2.419 |
2.396 |
2.409 |
2.342 |
|
|
2.277 |
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.419 |
2.396 |
2.410 |
2.347 |
2.316 |
2.316 |
2.292 |
|
|
|
|
| QCISD(T) |
|
|
|
|
2.347 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
2.405 |
2.387 |
2.396 |
2.336 |
2.306 |
2.307 |
2.282 |
|
|
|
|
| CCSD |
|
|
|
|
2.348 |
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
2.347 |
|
|
|
|
|
|
|
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 |
2.346 |
|
2.459 |
|
2.353 |
2.346 |
| density functional |
B1B95 |
2.358 |
|
|
|
|
|
| B3LYP |
2.356 |
|
2.445 |
|
2.320 |
2.309 |
| Moller Plesset perturbation |
MP2FC |
2.365 |
|
2.459 |
|
2.373 |
2.355 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
