Geometry Comparison
NO3- (nitrate anion)
distance is atom 1 () to atom 2 ()
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
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) |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
| density functional |
LSDA |
1.355 |
1.313 |
1.313 |
1.290 |
1.259 |
1.259 |
1.260 |
1.254 |
1.254 |
1.253 |
1.256 |
1.251 |
1.257 |
| M06-2X |
|
|
|
|
1.251 |
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.253 |
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP4 |
|
|
|
|
|
|
|
|
|
|
|
1.267 |
|
| B2PLYP |
|
|
|
|
1.268 |
|
1.270 |
|
|
|
|
|
|
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
