許慧霖-第十週作業
|
MP2 |
Hartree |
Hartree |
Hartree |
||
|
H2 |
-1.15766 |
H |
-0.49823 |
H |
-0.49823 |
|
Li2 |
-14.88597 |
Li |
-7.43156 |
Li |
-7.43156 |
|
B2 |
-49.05187 |
B |
-24.56311 |
B |
-24.56311 |
|
C2 |
-75.70118 |
C |
-37.73661 |
C |
-37.73661 |
|
N2 |
-109.26193 |
N |
-54.45920 |
N |
-54.45920 |
|
O2 |
-149.90884 |
O |
-74.88529 |
O |
-74.88529 |
|
F2 |
-199.05306 |
F |
-99.49882 |
F |
-99.49882 |
|
Si2 |
-577.82043 |
Si |
-288.87286 |
Si |
-288.87286 |
|
P2 |
-681.64479 |
P |
-340.74774 |
P |
-340.74774 |
|
S2 |
-795.21150 |
S |
-397.55486 |
S |
-397.55486 |
|
Cl2 |
-919.17502 |
Cl |
-459.55409 |
Cl |
-459.55409 |
|
MP2 |
AE |
EXP.(De) |
誤差 |
|
H2 |
101.2 |
109.5 |
8.3 |
|
Li2 |
14.3 |
24.6 |
10.3 |
|
B2 |
-46.6 |
67.1 |
113.8 |
|
C2 |
143.0 |
145.7 |
2.7 |
|
N2 |
215.6 |
228.5 |
12.9 |
|
O2 |
86.8 |
120.0 |
33.2 |
|
F2 |
34.8 |
38.2 |
3.4 |
|
Si2 |
46.9 |
75.0 |
28.1 |
|
P2 |
93.7 |
117.1 |
23.4 |
|
S2 |
63.9 |
101.7 |
37.8 |
|
Cl2 |
41.9 |
58.0 |
16.0 |
1 hartree = 627.5095 kcal/mol（資料來源：https://lab409chem.ccu.edu.tw/var/file/80/1080/img/866/qchem.pdf）
實驗值來源 (the Source of Experimental Values) : https://lab409chem.ccu.edu.tw/var/file/80/1080/img/866/AtomizationEnergies.pdf
|
B3LYP |
Hartree |
Hartree |
Hartree |
||
|
H2 |
-1.18002 |
H |
-0.50226 |
H |
-0.50226 |
|
Li2 |
-15.01741 |
Li |
-7.49205 |
Li |
-7.49205 |
|
B2 |
-49.39023 |
B |
-24.66389 |
B |
-24.66389 |
|
C2 |
-75.90814 |
C |
-37.85906 |
C |
-37.85906 |
|
N2 |
-109.57059 |
N |
-54.50241 |
N |
-54.50241 |
|
O2 |
-150.32336 |
O |
-75.09418 |
O |
-75.09418 |
|
F2 |
-199.59143 |
F |
-99.76614 |
F |
-99.76614 |
|
Si2 |
-578.88502 |
Si |
-289.39677 |
Si |
-289.39677 |
|
P2 |
-682.75429 |
P |
-341.22607 |
P |
-341.22607 |
|
S2 |
-796.40345 |
S |
-398.13931 |
S |
-398.13931 |
|
Cl2 |
-920.43675 |
Cl |
-460.17533 |
Cl |
-460.17533 |
|
B3LYP |
AE |
EXP.(De) |
誤差 |
|
H2 |
110.1 |
109.5 |
-0.7 |
|
Li2 |
20.9 |
24.6 |
3.7 |
|
B2 |
39.2 |
67.1 |
28.0 |
|
C2 |
119.2 |
145.7 |
26.5 |
|
N2 |
355.0 |
228.5 |
-126.6 |
|
O2 |
84.7 |
120.0 |
35.3 |
|
F2 |
37.1 |
38.2 |
1.1 |
|
Si2 |
57.4 |
75.0 |
17.6 |
|
P2 |
189.6 |
117.1 |
-72.5 |
|
S2 |
78.3 |
101.7 |
23.3 |
|
Cl2 |
54.0 |
58.0 |
4.0 |
−ΔH°f (H2O)
= TAEcalc (H2O) − [ TAEexpt(H2) + 1/2 TAEexpt(O2)]
= TAEB.O. (H2O) + 2 Ethermal (H) + Ethermal (O) − ZPE(H2O) − Ethermal (H2O) + 2 RT – [ 2 ΔH°f (H) + ΔH°f (O) ]
|
MP2 |
Hartree |
Hartree |
Hartree |
AE |
||
|
H2 |
-1.16502 |
H |
-0.49982 |
H |
-0.49982 |
103.8 |
|
LiH |
-8.01501 |
H |
-0.49982 |
Li |
-7.43271 |
51.8 |
|
BeH2 |
-15.83347 |
H |
-0.49982 |
Be |
-14.60119 |
146.0 |
|
BH3 |
-26.51501 |
H |
-0.49982 |
B |
-24.57658 |
275.5 |
|
CH4 |
-40.41446 |
H |
-0.49982 |
C |
-37.75956 |
411.4 |
|
NH3 |
-56.46054 |
H |
-0.49982 |
N |
-54.37872 |
365.4 |
|
-76.32899 |
H |
-0.49982 |
O |
-74.95929 |
232.2 |
|
|
HF |
-100.34089 |
H |
-0.49982 |
F |
-99.61211 |
143.7 |
|
MP2 |
AHn |
RT |
ΔH°f (H) |
ΔH°f (A ) |
|
H2 |
7.9 |
2.368 |
52.1 |
52.1 |
|
LiH |
3.5 |
2.368 |
52.1 |
38.1 |
|
BeH2 |
9.8 |
3.848 |
104.2 |
N/A |
|
BH3 |
18.6 |
5.328 |
156.3 |
135.0 |
|
CH4 |
30.3 |
6.808 |
208.4 |
171.3 |
|
NH3 |
23.5 |
5.328 |
156.3 |
113.0 |
|
H2O |
15.2 |
3.848 |
104.2 |
59.6 |
|
HF |
7.4 |
2.368 |
52.1 |
19.0 |
H2O = (232.2-(15.2) +3.848-(104.2+59.6))*(-1)=57.1
|
MP2 |
−ΔH°f |
ΔH°f |
EXP.(De) |
誤差 |
|
H2 |
-6.0 |
6.0 |
0.0 |
-6.0 |
|
LiH |
-39.5 |
39.5 |
33.6 |
-5.9 |
|
BeH2 |
N/A |
N/A |
N/A |
N/A |
|
BH3 |
-29.1 |
29.1 |
21.0 |
-8.1 |
|
CH4 |
8.2 |
-8.2 |
-17.8 |
-9.6 |
|
NH3 |
78.0 |
-78.0 |
-11.0 |
67.0 |
|
H2O |
57.1 |
-57.1 |
-57.8 |
-0.7 |
|
HF |
67.6 |
-67.6 |
-65.3 |
2.3 |
1 hartree = 627.5095 kcal/mol（資料來源：https://lab409chem.ccu.edu.tw/var/file/80/1080/img/866/qchem.pdf）
實驗值來源 (the Source of Experimental Values) : https://cccbdb.nist.gov/xp1x.asp?prop=8
|
CCSD(T) |
Hartree |
Hartree |
Hartree |
AE |
||
|
H2 |
-1.17262 |
H |
-0.49982 |
H |
-0.4998212 |
108.5 |
|
LiH |
-8.02320 |
H |
-0.49982 |
Li |
-7.43271 |
56.9 |
|
BeH2 |
-15.84929 |
H |
-0.49982 |
Be |
-14.618456 |
145.1 |
|
BH3 |
-26.53906 |
H |
-0.49982 |
B |
-24.598451 |
276.8 |
|
CH4 |
-40.44089 |
H |
-0.49982 |
C |
-37.781825 |
414.0 |
|
NH3 |
-56.48055 |
H |
-0.49982 |
N |
-54.417503 |
353.7 |
|
H2O |
-76.34233 |
H |
-0.49982 |
O |
-74.978952 |
228.2 |
|
HF |
-100.34958 |
H |
-0.49982 |
F |
-99.627827 |
139.3 |
|
CCSD(T) |
AHn |
RT |
ΔH°f (H) |
ΔH°f (A ) |
|
H2 |
7.9 |
2.368 |
52.1 |
52.1 |
|
LiH |
3.5 |
2.368 |
52.1 |
38.1 |
|
BeH2 |
N/A |
3.848 |
104.2 |
N/A |
|
BH3 |
18.4 |
5.328 |
156.3 |
135.0 |
|
CH4 |
30.1 |
6.808 |
208.4 |
171.3 |
|
NH3 |
23.4 |
5.328 |
156.3 |
113.0 |
|
H2O |
15.2 |
3.848 |
104.2 |
59.6 |
|
HF |
7.4 |
2.368 |
52.1 |
19.0 |
|
CCSD(T) |
−ΔH°f |
ΔH°f |
EXP.(De) |
誤差 |
|
H2 |
-1.2 |
1.2 |
0.0 |
-1.2 |
|
LiH |
-34.4 |
34.4 |
33.6 |
-0.8 |
|
BeH2 |
N/A |
N/A |
N/A |
N/A |
|
BH3 |
-27.6 |
27.6 |
21.0 |
-6.6 |
|
CH4 |
11.1 |
-11.1 |
-17.8 |
-6.8 |
|
NH3 |
66.3 |
-66.3 |
-11.0 |
55.3 |
|
H2O |
53.1 |
-53.1 |
-57.8 |
-4.7 |
|
HF |
7.4 |
2.368 |
52.1 |
-2.1 |
