Calculate the structures and atomization energies (AE) of AHn (A = H~Ne) with following method then compare with the experimental values.
Optimization (MP2/6-31+G(d,p)、MP2/aug-cc-pVTZ、B3LYP/6-31+G(d,p)、B3LYP/aug-cc-pVTZ)
Atomization energies(Kcal/mol)
|
AHn |
MP2/6-31+G(d,p) |
B3LYP/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/aug-cc-pVTZ |
exp. |
|
H2 |
101.2 |
111.7 |
103.8 |
110.1 |
104.2 |
|
LiH |
45.2 |
57.2 |
51.8 |
58.5 |
56.6 |
|
BeH2 |
141 |
155.7 |
146 |
155.3 |
151.6 |
|
BH3 |
269.5 |
286.7 |
275.5 |
284.7 |
270.3 |
|
CH4 |
399.4 |
422.8 |
411.4 |
420.6 |
397.5 |
|
NH3 |
274.9 |
300.2 |
290.2 |
300.7 |
280.3 |
|
H2O |
220.5 |
229.6 |
232.2 |
230.6 |
221.6 |
|
HF |
137.3 |
138.4 |
143.7 |
139.1 |
136.4 |
Absolute error
|
AHn |
MP2/6-31+G(d,p) |
B3LYP/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/aug-cc-pVTZ |
|
H2 |
3.0 |
7.5 |
0.4 |
5.9 |
|
LiH |
11.4 |
0.6 |
4.8 |
1.9 |
|
BeH2 |
10.6 |
4.1 |
5.6 |
3.7 |
|
BH3 |
0.8 |
16.4 |
5.2 |
14.4 |
|
CH4 |
1.9 |
25.3 |
13.9 |
23.1 |
|
NH3 |
5.4 |
19.9 |
9.9 |
20.4 |
|
H2O |
1.1 |
8.0 |
10.6 |
9.0 |
|
HF |
0.9 |
2.0 |
7.3 |
2.7 |
|
MUE |
4.4 |
10.5 |
7.2 |
10.1 |
Absolute error (Bond length) (Å)
|
AHn |
MP2/6-31+G(d,p) |
B3LYP/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/aug-cc-pVTZ |
|
H2 |
0.007 |
0.002 |
0.004 |
0.002 |
|
LiH |
0.028 |
0.019 |
0.01 |
0.005 |
|
BeH2 |
0.002 |
0.005 |
0.004 |
0.001 |
|
BH3 |
0.004 |
0.003 |
0.003 |
0.002 |
|
CH4 |
0 |
0.006 |
0.001 |
0.001 |
|
NH3 |
0 |
0.004 |
0 |
0.001 |
|
H2O |
0.005 |
0.007 |
0.003 |
0.004 |
|
HF |
0.01 |
0.011 |
0.005 |
0.007 |
|
MUE |
0.007 |
0.007 |
0.004 |
0.003 |
Absolute error (Bond angle) (degree)
|
AHn |
MP2/6-31+G(d,p) |
B3LYP/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/aug-cc-pVTZ |
|
BeH2 |
0.0 |
0.0 |
0.0 |
0.0 |
|
BH3 |
0.0 |
0.0 |
0.1 |
0.0 |
|
CH4 |
0.1 |
0.1 |
0.1 |
0.0 |
|
NH3 |
1.3 |
1.3 |
0.1 |
0.5 |
|
H2O |
0.9 |
1.2 |
0.4 |
1.4 |
|
MUE |
0.5 |
0.5 |
0.1 |
0.4 |
Single point energy (Kcal/mol)
|
AHn |
MP2/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVTZ |
exp. |
|
H2 |
108.5 |
108.5 |
108.6 |
108.6 |
104.1 |
|
LiH |
56.9 |
56.9 |
56.9 |
56.9 |
56.5 |
|
BeH2 |
145.1 |
145.1 |
145.1 |
136.6 |
151.6 |
|
BH3 |
276.8 |
276.8 |
276.8 |
276.8 |
270.1 |
|
CH4 |
414.0 |
414.0 |
414.0 |
414.0 |
397.3 |
|
NH3 |
291.2 |
291.3 |
291.2 |
291.3 |
280.1 |
|
H2O |
228.2 |
228.2 |
228.2 |
228.2 |
221.4 |
|
HF |
139.2 |
139.3 |
139.2 |
139.3 |
136.3 |
•Plot potential energy curve of H2 + H → H + H2 reaction.
