吳奕霆-第四週作業
20220927 第四次計算化學作業
611260037 吳奕霆
1 Hartree = 2625.5 kJ/mol = 627.5 kcal/mol = 27.211 eV
1J = 0.2389cal
- 6-31G*
- CCSD(T)
|
原子 |
中性(Hartree) |
+1價(Hartree) |
IE(Hartree) |
IE(kcal/mol) |
|
H |
-0.498232909 |
0 |
0.498232909 |
312.6411505 |
|
He |
-2.870162628 |
-1.993617776 |
0.876544852 |
550.0318946 |
|
Li |
-7.431372336 |
-7.235536473 |
0.195835863 |
122.8870041 |
|
Be |
-14.61343547 |
-14.27552235 |
0.337913127 |
212.0404872 |
|
B |
-24.57967489 |
-24.29321378 |
0.286461105 |
179.7543434 |
|
C |
-37.75273917 |
-37.35596494 |
0.396774224 |
248.9758256 |
|
N |
-54.47380478 |
-53.94967607 |
0.524128704 |
328.8907618 |
|
O |
-74.89663728 |
-74.42039728 |
0.476240002 |
298.8406013 |
|
F |
-99.49888642 |
-98.88349811 |
0.615388307 |
386.1561626 |
|
Ne |
-128.6285534 |
-127.8575601 |
0.77099328 |
483.7982832 |
- MP4
|
原子 |
中性(Hartree) |
+1價(Hartree) |
IE(Hartree) |
IE(kcal/mol) |
|
H |
-0.498232909 |
0 |
0.498232909 |
312.6411505 |
|
He |
-2.869939386 |
-1.993617776 |
0.87632161 |
549.8918101 |
|
Li |
-7.431372336 |
-7.235536473 |
0.195835863 |
122.8870041 |
|
Be |
-14.60887564 |
-14.27552235 |
0.333353298 |
209.1791945 |
|
B |
-24.57594428 |
-24.28778789 |
0.288156382 |
180.8181297 |
|
C |
-37.75043376 |
-37.35172459 |
0.398709165 |
250.190001 |
|
N |
-54.47325639 |
-53.9468995 |
0.526356898 |
330.2889535 |
|
O |
-74.89597297 |
-74.41960276 |
0.476370206 |
298.9223043 |
|
F |
-99.49865234 |
-98.88284008 |
0.615812267 |
386.4221975 |
|
Ne |
-128.6292144 |
-127.857446 |
0.77176839 |
484.2846647 |
- MP2
|
原子 |
中性(Hartree) |
+1價(Hartree) |
IE(Hartree) |
IE(kcal/mol) |
|
H |
-0.498232909 |
0 |
0.498232909 |
312.6411505 |
|
He |
-2.866360549 |
-1.993617776 |
0.872742773 |
547.6460901 |
|
Li |
-7.431372336 |
-7.235536473 |
0.195835863 |
122.887004 |
|
Be |
-14.59326031 |
-14.27552235 |
0.31773796 |
199.3805699 |
|
B |
-24.55871859 |
-24.26805075 |
0.29066784 |
182.3940696 |
|
C |
-37.73297446 |
-37.3310664 |
0.40190806 |
252.1973077 |
|
N |
-54.45700789 |
-53.9269858 |
0.53002209 |
332.5888615 |
|
O |
-74.88003673 |
-74.40440333 |
0.4756334 |
298.4599585 |
|
F |
-99.48727111 |
-98.86962892 |
0.61764219 |
387.5704742 |
|
Ne |
-128.6247223 |
-127.848065 |
0.7766573 |
487.3524557 |
- 6-311G+(2df,2p)
- CCSD(T)
|
原子 |
中性(Hartree) |
+1價(Hartree) |
IE(Hartree) |
IE(kcal/mol) |
|
H |
-0.499809815 |
0 |
0.499809815 |
313.6306591 |
|
He |
-2.895778099 |
-1.998139241 |
0.897638857 |
563.268383 |
|
Li |
-7.432026885 |
-7.235839582 |
0.196187303 |
123.1075325 |
|
Be |
-14.61734278 |
-14.27620368 |
0.341139102 |
214.0647865 |
|
B |
-24.59669912 |
-24.29566393 |
0.301035191 |
188.8995824 |
|
C |
-37.77840897 |
-37.36781899 |
0.410589982 |
257.6452137 |
|
N |
-54.51133099 |
-53.97969016 |
0.531640831 |
333.6046215 |
|
O |
-74.96939189 |
-74.47801286 |
0.491379026 |
308.3403388 |
|
F |
-99.61381603 |
-98.98134157 |
0.632474466 |
396.8777274 |
|
Ne |
-128.7935986 |
-128.0069662 |
0.78663245 |
493.6118624 |
- MP4
|
原子 |
中性(Hartree) |
+1價(Hartree) |
IE(Hartree) |
IE(kcal/mol) |
|
H |
-0.499809815 |
0 |
0.499809815 |
313.6306591 |
|
He |
-2.895580849 |
-1.998139241 |
0.897441607 |
563.1446085 |
|
Li |
-7.432026885 |
-7.235839582 |
0.196187303 |
123.1075325 |
|
Be |
-14.61305663 |
-14.27620368 |
0.336852949 |
211.3752255 |
|
B |
-24.59278669 |
-24.29012198 |
0.302664718 |
189.9221105 |
|
C |
-37.77569054 |
-37.3632594 |
0.412431145 |
258.8005435 |
|
N |
-54.51041773 |
-53.97676127 |
0.533656457 |
334.8694268 |
|
O |
-74.96842614 |
-74.47725368 |
0.491172463 |
308.2107205 |
|
F |
-99.61343551 |
-98.98063431 |
0.632801202 |
397.0827543 |
|
Ne |
-128.7945248 |
-128.0066089 |
0.78791588 |
494.4172147 |
- MP2
|
原子 |
中性(Hartree) |
+1價(Hartree) |
IE(Hartree) |
IE(kcal/mol) |
|
H |
-0.499809815 |
0 |
0.499809815 |
313.6306591 |
|
He |
-2.889268923 |
-1.998139241 |
0.891129682 |
559.1838753 |
|
Li |
-7.432026885 |
-7.235839582 |
0.196187303 |
123.1075325 |
|
Be |
-14.59974229 |
-14.27620368 |
0.323538619 |
203.0204834 |
|
B |
-24.57468046 |
-24.27152168 |
0.303158783 |
190.2321364 |
|
C |
-37.75603526 |
-37.3427645 |
0.413270759 |
259.3274012 |
|
N |
-54.49298664 |
-53.95695629 |
0.536030347 |
336.3590427 |
|
O |
-74.95003655 |
-74.46129855 |
0.488738 |
306.683095 |
|
F |
-99.59856123 |
-98.9639451 |
0.634616133 |
398.2216236 |
|
Ne |
-128.7873008 |
-127.9928527 |
0.794448086 |
498.5161742 |
- 真實游離能
|
原子 |
實驗值(kJ/mol) |
實驗值(kcal/mol) |
|
H |
1312 |
313.575872 |
|
He |
2372.3 |
566.9939338 |
|
Li |
520.2 |
124.3309212 |
|
Be |
899.5 |
214.985897 |
|
B |
800.6 |
191.3482036 |
|
C |
1086.5 |
259.680019 |
|
N |
1402.3 |
335.1581138 |
|
O |
1313.9 |
314.0299834 |
|
F |
1681 |
401.769086 |
|
Ne |
2080.7 |
497.2997842 |
由上面6-31G*與6-311+G(2df,2p)圖表對比可見，6-311+G(2df,2p)有著與真實實驗值更高的疊合。
可能是因為，6-311+G(2df,2p)有著更好的基底函數以及擴散函數。