|
HF |
B3lyp/a
|
Mp2/a
|
B3lyp/b
|
MP2/b
|
ccsd(T)/b
|
|
|
//B3lyp/a
|
//mp2/a
|
|
//MP2/a
|
|
AuXe42+→Au2++4Xe
|
144c
|
233.516
228c
|
238.583
199c
|
231.437
|
189.136
|
226.863d
|
AuHe42+→Au2++
4He |
|
40.694 |
31.382 |
41.024 |
32.399 |
32.562 |
AuNe42+→Au2++ 4Ne |
|
50.887 |
39.788 |
51.537 |
41.213 |
41.368 |
AuAr42+→Au2++ 4Ar |
|
138.687 |
118.716 |
146.867 |
119.961 |
120.036 |
AgHe42+→Ag2++ 4He |
|
37.930 |
27.656 |
38.340 |
29.076 |
29.636 |
AgNe42+→Ag2++ 4Ne |
|
50.203 |
37.752 |
51.583 |
39.547 |
40.102 |
AgAr42+→Ag2++ 4Ar |
|
139.276 |
119.745 |
139.306 |
121.805 |
122.055 |
CuHe42+→Cu2++ 4He |
|
50.409 |
38.814 |
50.789 |
40.514 |
41.434 |
CuNe42+→Cu2++ 4Ne |
|
64.144 |
50.560 |
65.344 |
53.190 |
54.200 |
CuAr42+→Cu2++ 4Ar |
|
149.804 |
131.199 |
151.464 |
134.479 |
136.029 |