Geometry Comparison
NaK (Sodium Potassium)
distance is atom 1 (Na) to atom 2 (K)
Experimental bond length is 3.589 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
| composite |
G2 |
3.650 |
| G3 |
3.652 |
| G3B3 |
3.547 |
| CBS-Q |
3.650 |
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 |
| hartree fock |
HF |
2.849 |
3.707 |
3.715 |
3.685 |
3.688 |
3.688 |
3.692 |
3.690 |
3.690 |
3.688 |
3.702 |
| density functional |
LSDA |
2.799 |
2.885 |
2.885 |
3.401 |
3.405 |
|
3.404 |
3.394 |
3.394 |
3.386 |
3.431 |
| SVWN |
|
3.421 |
|
|
3.405 |
3.405 |
3.404 |
3.394 |
3.394 |
3.386 |
|
| BLYP |
2.851 |
3.509 |
3.479 |
3.520 |
3.531 |
3.531 |
3.531 |
3.517 |
3.517 |
3.515 |
3.546 |
| B1B95 |
2.825 |
3.549 |
3.549 |
3.510 |
3.513 |
3.513 |
3.513 |
3.516 |
3.516 |
3.508 |
3.540 |
| B3LYP |
2.836 |
3.501 |
3.474 |
3.504 |
3.511 |
3.511 |
3.511 |
3.502 |
3.502 |
3.500 |
3.527 |
| B3LYPultrafine |
|
|
|
|
3.510 |
|
|
|
|
|
|
| B3PW91 |
2.842 |
3.592 |
3.596 |
3.559 |
3.560 |
3.560 |
3.560 |
3.555 |
3.555 |
3.553 |
3.581 |
| mPW1PW91 |
2.838 |
3.589 |
3.592 |
3.560 |
3.561 |
3.561 |
3.561 |
3.557 |
3.557 |
3.555 |
3.581 |
| M06-2X |
2.809 |
3.461 |
3.430 |
3.391 |
3.389 |
3.389 |
3.389 |
3.389 |
|
3.387 |
3.414 |
| PBEPBE |
2.844 |
3.544 |
3.537 |
3.537 |
3.541 |
3.541 |
3.541 |
3.534 |
3.534 |
3.531 |
3.562 |
| HSEh1PBE |
2.833 |
3.563 |
3.561 |
3.551 |
3.552 |
3.552 |
3.552 |
3.546 |
3.546 |
3.545 |
3.572 |
| Moller Plesset perturbation |
MP2FC |
2.847 |
3.706 |
3.697 |
3.680 |
3.570 |
3.570 |
3.574 |
3.532 |
3.532 |
3.444 |
3.704 |
| MP2FU |
2.831 |
3.701 |
3.668 |
3.678 |
3.557 |
3.557 |
3.560 |
3.503 |
3.503 |
3.415 |
3.673 |
| MP3 |
|
|
|
|
3.554 |
|
|
|
|
|
|
| MP4 |
|
3.695 |
|
|
3.555 |
|
|
|
3.534 |
|
|
| B2PLYP |
2.834 |
3.567 |
3.556 |
3.561 |
3.526 |
3.526 |
3.527 |
3.510 |
3.510 |
3.477 |
3.583 |
| Configuration interaction |
CID |
|
3.694 |
3.681 |
3.673 |
3.560 |
|
|
3.549 |
|
|
|
| CISD |
|
3.708 |
3.686 |
3.687 |
3.567 |
|
|
3.549 |
|
|
|
| Quadratic configuration interaction |
QCISD |
|
3.708 |
3.686 |
3.688 |
3.572 |
3.572 |
3.577 |
3.558 |
3.558 |
3.451 |
3.708 |
| QCISD(T) |
|
|
|
|
3.572 |
|
|
|
|
|
3.708 |
| Coupled Cluster |
CCD |
|
3.694 |
3.680 |
3.673 |
3.560 |
3.560 |
3.564 |
3.544 |
3.544 |
3.459 |
3.689 |
| CCSD |
|
|
|
|
3.571 |
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
3.572 |
|
|
|
|
|
3.708 |
| CCSD(T)=FULL |
|
|
|
|
3.559 |
|
|
|
|
|
3.689 |
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 |
3.743 |
|
3.699 |
|
3.713 |
3.683 |
| density functional |
B3LYP |
3.707 |
|
3.668 |
|
3.589 |
3.508 |
| Moller Plesset perturbation |
MP2FC |
3.780 |
|
3.720 |
|
3.726 |
3.671 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
