Clusters |
Para. |
Method |
|
|
|
|
Exp. |
|
|
B3PW91 |
BP86 |
PBE |
PW91 |
B3LYP |
|
Al2
|
r |
2.48 |
2.50 |
2.49 |
2.49 |
2.76 |
2.70 a |
|
ω |
344.55 |
334.09 |
341.68 |
340.42 |
253.77 |
286 a |
F2
|
r |
1.40 |
1.43 |
1.43 |
1.43 |
1.41 |
1.31 b |
|
ω |
1005.07 |
921.01 |
920.68 |
923.45 |
981.67 |
1032.6 b |
Cl2
|
r |
2.03 |
2.06 |
2.05 |
2.06 |
2.03 |
1.99 c |
|
ω |
534.48 |
496.61 |
503.33 |
501.95 |
518.72 |
559.7 c |
AlF |
r |
1.70 |
1.72 |
1.72 |
1.71 |
1.71 |
1.64 d |
|
ω |
754.70 |
727.93 |
726.47 |
729.77 |
749.92 |
786.37 d |
AlCl |
r |
2.16 |
2.18 |
2.17 |
2.17 |
2.17 |
2.13 e |
|
ω |
461.16 |
445.81 |
448.63 |
449.86 |
459.53 |
481.3 e |