|
Level of theory |
GS Fax (Feq) |
TS F-C extrusion |
n1 |
TS Fax-ax interconversion |
n1 |
TS C-C extrusion |
n1 |
|
1, W=i, Z=F, X=Y=H |
|||||||
|
RHF/3-21G(d) |
-7138.2780 (43.0) |
-7138.2876 (37.0) |
-7138.2550 (57.4) |
||||
|
B3LYP/3-21G(d) |
-7142.4338 (25.7) |
456 i |
-7142.4374 (23.4) |
181 i |
-7142.4196 (34.6) |
544 i |
|
|
MP2/3-21G(d) |
-7138.2702 (43.5) |
520 i |
|||||
|
RHF/DZVP |
-7168.8520 (37.2) |
624 i |
-7168.8668 (27.9) |
184 i |
-7168.8210 (56.7) |
758 i |
|
|
B3LYP/DZVP |
-7173.0592 (24.9) |
450 i |
-7173.0681 (19.3) |
171 i |
-7173.0467 (32.7) |
552 i |
|
|
RHF/Sadlej pVTZ |
-7169.6517 (41.3) |
627 i |
-7169.6685 (30.8) |
192 i |
-7169.6228 (59.4) |
780 i |
|
|
B3LYP/Sadlej pVTZ |
-7173.7698 (28.4) |
472 i |
-7173.7813 (21.1) |
171 i |
-7173.7602 (34.4) |
566 i |
|
|
MNDO-d |
166.6 (59.6) |
922 i |
126.1 (19.1) |
156 i |
158.9 (52.07) |
822 i |
|
|
2, W=Br, Z=F, X=Y=H |
|||||||
|
RHF/3-21G(d) |
-2810.6067 (19.7) |
-2810.5875 (31.7) |
-2810.5699 (42.8) |
||||
|
B3LYP/3-21G(d) |
-2813.8095 (9.1) |
382 i |
-2813.7940 (18.8) |
204 i |
-2813.7876 (22.9) |
533 i |
|
|
RHF/DZVP |
-2823.5662 (18.0) |
529 i |
-2823.5610 (21.2) |
169 i |
-2823.5244 (44.2) |
725 i |
|
|
B3LYP/DZVP |
-2826.8606 (11.4) |
367 i |
-2826.8542 (15.4) |
178 i |
-2826.8438 (21.9) |
527 i |
|
|
RHF/Sadlej pVTZ |
-2824.1420 (19.2) |
540 i |
-2824.1369 (22.4) |
172 i |
-2824.1010 (44.9) |
736 i |
|
|
B3LYP/Sadlej pVTZ |
-2827.3507 (13.0) |
385 i |
-2827.3450 (16.6) |
187 i |
-2827.3351 (22.8) |
544 i |
|
|
MNDO-d |
179.4 (42.9) |
842 i |
144.4 (8.0) |
27 i |
173.9 (37.5) |
769 i |
|
|
3, Ph2IF |
|||||||
|
RHF/3-21G(d) |
-7444.3341 (41.8) |
562 i |
-7444.3354 (41.0) |
212 i |
-7444.3089 (57.7) |
429 i |
|
|
B3LYP/3-21G(d) |
-7450.5769 (28.8) |
371 i |
-7450.5746 (30.2) |
131 i |
-7450.5592 (39.8) |
314 i |
|
|
MNDO-d |
110.6 (53.4) |
855 i |
74.0 (16.8) |
127 i |
110.9 (53.7) |
690 i |