吳奕霆-第三週作業
20220920 計算化學第三次作業
吳奕霆 611260037
- HF/6-31G*
|
原子 |
零價能量(Hartree) |
正一價能量(Hartree) |
電子游離能(kcal/mol) |
實驗值(kcal/mol) |
|
H |
-0.498233 |
0 |
312.6412075 |
313.575872 |
|
He |
-2.85516 |
-1.993618 |
540.617605 |
566.9939338 |
|
Li |
-7.431372 |
-7.235536 |
122.88709 |
124.3309212 |
|
Be |
-14.566944 |
-14.275522 |
182.867305 |
214.985897 |
|
B |
-24.522037 |
-24.234058 |
180.7068225 |
191.3482036 |
|
C |
-37.588558 |
-37.287076 |
189.179955 |
259.680019 |
|
N |
-54.245778 |
-53.74712 |
312.907895 |
335.1581138 |
|
O |
-74.656604 |
-74.158506 |
312.556495 |
314.0299834 |
|
F |
-99.364957 |
-98.63261 |
459.5477425 |
401.769086 |
|
Ne |
-128.474407 |
-127.751712 |
453.4911125 |
497.2997842 |
|
Na |
-161.8414351 |
-161.6592883 |
114.2971088 |
118.4991748 |
|
Mg |
-199.5956109 |
-199.3528422 |
152.3373887 |
176.3147262 |
|
Al |
-241.8569755 |
-241.5226831 |
209.7684678 |
138.025965 |
|
Si |
-288.8317857 |
-288.5512951 |
176.0078659 |
187.978219 |
|
P |
-340.6902044 |
-340.3248016 |
229.2902664 |
241.8262708 |
|
S |
-397.4759576 |
-397.1398511 |
210.9068457 |
238.9103976 |
|
Cl |
-459.4479639 |
-459.0150239 |
271.6698519 |
299.0443072 |
|
Ar |
-526.7737449 |
-526.2350414 |
338.0364469 |
363.4325236 |
- PM3
|
原子 |
零價能量(Hartree) |
正一價能量(Hartree) |
電子游離能 (kcal/mol) |
實驗值(kcal/mol) |
|
H |
0.083029822 |
0.563465529 |
301.473406 |
313.575872 |
|
He |
N/A |
N/A |
0 |
566.9939338 |
|
Li |
-0.133561185 |
0.061210231 |
122.2190637 |
124.3309212 |
|
Be |
0.122643567 |
0.425895349 |
190.2904932 |
214.985897 |
|
B |
0.216251715 |
0.371056551 |
97.14003465 |
191.3482036 |
|
C |
0.27233055 |
0.634757563 |
227.4229507 |
259.680019 |
|
N |
0.180076962 |
0.668187361 |
306.2892752 |
335.1581138 |
|
O |
0.094913308 |
0.564016111 |
294.3620091 |
314.0299834 |
|
F |
0.030103131 |
0.632513794 |
378.0126911 |
401.769086 |
|
Ne |
N/A |
N/A |
0 |
497.2997842 |
|
Na |
0.040875877 |
0.216109331 |
109.9589927 |
118.4991748 |
|
Mg |
0.05577605 |
0.347175698 |
182.8532787 |
176.3147262 |
|
Al |
0.126675378 |
0.235111314 |
68.04354971 |
138.025965 |
|
Si |
0.17273046 |
0.447361501 |
172.3309783 |
187.978219 |
|
P |
0.120428461 |
0.45831773 |
212.0255164 |
241.8262708 |
|
S |
0.105815135 |
0.434864502 |
206.4784773 |
238.9103976 |
|
Cl |
0.046198506 |
0.44947355 |
253.0550902 |
299.0443072 |
|
Ar |
N/A |
N/A |
0 |
363.4325236 |
- MP2/6-31G*
|
原子 |
零價能量(Hartree) |
正一價能量(Hartree) |
電子游離能(kcal/mol) |
實驗值(kcal/mol) |
|
H |
-0.498232909 |
0 |
312.6411505 |
313.575872 |
|
He |
-2.866360549 |
-1.993617776 |
547.6460902 |
566.9939338 |
|
Li |
-7.431372336 |
-7.235536473 |
122.8870041 |
124.3309212 |
|
Be |
-14.59326031 |
-14.27552235 |
199.3805708 |
214.985897 |
|
B |
-24.55871859 |
-24.26805075 |
182.3940699 |
191.3482036 |
|
C |
-37.73297446 |
-37.3310664 |
252.1973045 |
259.680019 |
|
N |
-54.45700789 |
-53.9269858 |
332.5888602 |
335.1581138 |
|
O |
-74.88003673 |
-74.40440333 |
298.4599618 |
314.0299834 |
|
F |
-99.48727111 |
-98.86962892 |
387.5704748 |
401.769086 |
|
Ne |
-128.6247223 |
-127.848065 |
487.3524563 |
497.2997842 |
|
Na |
-161.8414351 |
-161.6592883 |
114.2971087 |
118.4991748 |
|
Mg |
-199.6175974 |
-199.3528422 |
166.133881 |
176.3147262 |
|
Al |
-241.886252 |
-241.6787307 |
130.2196035 |
138.025965 |
|
Si |
-288.8720302 |
-288.5857295 |
179.6536627 |
187.978219 |
|
P |
-340.7468878 |
-340.3724554 |
234.9563195 |
241.8262708 |
|
S |
-397.5533772 |
-397.2050292 |
218.5883605 |
238.9103976 |
|
Cl |
-459.5524333 |
-459.1004947 |
283.5914421 |
299.0443072 |
|
Ar |
-526.9110529 |
-526.3471146 |
353.8713069 |
363.4325236 |
Practice to use Spartan or WebMO to bulid the molecular structure
