吳奕霆-第五週作業
20221004 計算化學第五次作業
611260037 吳奕霆
1 Hartree = 627.5 kcal/mol
1 J = 0.2388 cal
EA實際值 (from Wikipedia)
|
原子 |
EA(kJ/mol) |
EA(kcal/mol) |
|
H |
72.77 |
17.377476 |
|
He |
-48 |
-11.4624 |
|
Li |
59.62 |
14.237256 |
|
Be |
-48 |
-11.4624 |
|
B |
26.99 |
6.445212 |
|
C |
121.78 |
29.081064 |
|
N |
-6.8 |
-1.62384 |
|
O |
141.004 |
33.6717552 |
|
F |
328.165 |
78.365802 |
|
Ne |
-116 |
-27.7008 |
|
6-31G(d,p) |
|
|||||
|
CCSDT |
|
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
|
H |
-0.498232909 |
-0.431377765 |
0.066855144 |
41.95160275 |
24.57412675 |
|
|
He |
-2.870162628 |
-1.495323527 |
1.374839101 |
862.711536 |
874.173936 |
|
|
Li |
-7.431372336 |
-7.439821747 |
-0.008449412 |
-5.302005716 |
-19.53926172 |
|
|
Be |
-14.61343547 |
-14.53843079 |
0.075004684 |
47.06543921 |
58.52783921 |
|
|
B |
-24.57967489 |
-24.52254492 |
0.057129967 |
35.84905429 |
29.40384229 |
|
|
C |
-37.75273917 |
-37.73843512 |
0.014304045 |
8.975788238 |
-20.10527576 |
|
|
N |
-54.47380478 |
-54.38735773 |
0.086447045 |
54.24552074 |
55.86936074 |
|
|
O |
-74.89663728 |
-74.87050659 |
0.026130689 |
16.39700735 |
-17.27474785 |
|
|
F |
-99.49888642 |
-99.53063213 |
-0.031745709 |
-19.9204324 |
-98.2862344 |
|
|
Ne |
-128.6285534 |
-126.9340138 |
1.69453956 |
1063.323574 |
1091.024374 |
|
|
MP2 |
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
H |
-0.498232909 |
-0.428906181 |
0.069326728 |
43.50252211 |
26.12504611 |
|
He |
-2.866360549 |
-1.495323527 |
1.371037023 |
860.3257316 |
871.7881316 |
|
Li |
-7.431372336 |
-7.424385468 |
0.006986868 |
4.384259384 |
-9.852996616 |
|
Be |
-14.59326031 |
-14.52108593 |
0.072174381 |
45.28942386 |
56.75182386 |
|
B |
-24.55871859 |
-24.50575128 |
0.052967308 |
33.23698599 |
26.79177399 |
|
C |
-37.73297446 |
-37.72437038 |
0.008604079 |
5.399059695 |
-23.6820043 |
|
N |
-54.45700789 |
-54.37066097 |
0.086346923 |
54.18269413 |
55.80653413 |
|
O |
-74.88003673 |
-74.8577545 |
0.022282234 |
13.98210187 |
-19.68965333 |
|
F |
-99.48727111 |
-99.52660657 |
-0.039335453 |
-24.68299701 |
-103.048799 |
|
Ne |
-128.6247223 |
-126.9229587 |
1.701763694 |
1067.856718 |
1095.557518 |
|
B3LYP |
|
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
|
H |
-0.500272784 |
-0.461816668 |
0.038456116 |
24.13121283 |
6.753736833 |
|
|
He |
-2.907048974 |
-1.58455878 |
1.322490195 |
829.8625972 |
841.3249972 |
|
|
Li |
-7.490984725 |
-7.496821171 |
-0.005836446 |
-3.662369689 |
-17.89962569 |
|
|
Be |
-14.66844254 |
-14.61377756 |
0.054664979 |
34.30227401 |
45.76467401 |
|
|
B |
-24.65435396 |
-24.61457407 |
0.039779885 |
24.96187784 |
18.51666584 |
|
|
C |
-37.84627997 |
-37.84427175 |
0.002008221 |
1.260158364 |
-27.82090564 |
|
|
N |
-54.58448939 |
-54.52864205 |
0.055847341 |
35.04420635 |
36.66804635 |
|
|
O |
-75.06062143 |
-75.05272896 |
0.007892471 |
4.952525866 |
-28.71922933 |
|
|
F |
-99.71553546 |
-99.7540884 |
-0.038552944 |
-24.19197261 |
-102.5577746 |
|
|
Ne |
-128.89436 |
-127.2862409 |
1.608119098 |
1009.094734 |
1036.795534 |
|
|
6-31++G(d,p) |
|||||
|
CCSDT |
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
H |
-0.498801102 |
-0.512386631 |
-0.013585528 |
-8.524919002 |
-25.902395 |
|
He |
-2.88805392 |
-2.683861248 |
0.204192673 |
128.1309022 |
139.5933022 |
|
Li |
-7.43156311 |
-7.452117219 |
-0.020554109 |
-12.89770327 |
-27.13495927 |
|
Be |
-14.61502386 |
-14.54372108 |
0.071302778 |
44.74249301 |
56.20489301 |
|
B |
-24.58390398 |
-24.5812317 |
0.002672281 |
1.676856327 |
-4.768355673 |
|
C |
-37.75666919 |
-37.79034133 |
-0.033672144 |
-21.12927036 |
-50.21033436 |
|
N |
-54.47641433 |
-54.44930334 |
0.027110988 |
17.01214497 |
18.63598497 |
|
O |
-74.90264693 |
-74.9388357 |
-0.036188773 |
-22.70845506 |
-56.38021026 |
|
F |
-99.51103831 |
-99.62428978 |
-0.113251471 |
-71.06529805 |
-149.4311001 |
|
Ne |
-128.6447055 |
-128.3708729 |
0.27383253 |
171.8299126 |
199.5307126 |
|
MP2 |
|
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
|
H |
-0.498801102 |
-0.503626683 |
-0.004825581 |
-3.028051784 |
-20.40552778 |
|
|
He |
-2.881284346 |
-2.677394219 |
0.203890128 |
127.9410551 |
139.4034551 |
|
|
Li |
-7.43156311 |
-7.440674248 |
-0.009111138 |
-5.717239178 |
-19.95449518 |
|
|
Be |
-14.59558202 |
-14.54372108 |
0.051860937 |
32.54273816 |
44.00513816 |
|
|
B |
-24.56310605 |
-24.56114879 |
0.001957261 |
1.228181515 |
-5.217030485 |
|
|
C |
-37.73661209 |
-37.77280917 |
-0.036197082 |
-22.71366923 |
-51.79473323 |
|
|
N |
-54.45919951 |
-54.42715931 |
0.032040202 |
20.10522686 |
21.72906686 |
|
|
O |
-74.88529102 |
-74.92524703 |
-0.039956009 |
-25.07239546 |
-58.74415066 |
|
|
F |
-99.49882018 |
-99.62384666 |
-0.125026471 |
-78.45411077 |
-156.8199128 |
|
|
Ne |
-128.640884 |
-128.3668103 |
0.274073688 |
171.9812393 |
199.6820393 |
|
|
B3LYP |
|
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
|
H |
-0.501665909 |
-0.534317891 |
-0.032651983 |
-20.48911921 |
-37.86659521 |
|
|
He |
-2.909084589 |
-2.72206398 |
0.187020609 |
117.355432 |
128.817832 |
|
|
Li |
-7.491201728 |
-7.51133049 |
-0.020128761 |
-12.6307978 |
-26.8680538 |
|
|
Be |
-14.67074547 |
-14.66222178 |
0.008523687 |
5.348613467 |
16.81101347 |
|
|
B |
-24.65956426 |
-24.67481345 |
-0.015249195 |
-9.5688698 |
-16.0140818 |
|
|
C |
-37.85133413 |
-37.90139877 |
-0.050064645 |
-31.41556499 |
-60.49662899 |
|
|
N |
-54.58777405 |
-54.59283534 |
-0.005061289 |
-3.175958785 |
-1.552118785 |
|
|
O |
-75.06760482 |
-75.12721721 |
-0.059612391 |
-37.40677554 |
-71.07853074 |
|
|
F |
-99.73059502 |
-99.85969766 |
-0.129102643 |
-81.01190861 |
-159.3777106 |
|
|
Ne |
-128.9161547 |
-128.665031 |
0.251123695 |
157.5801186 |
185.2809186 |
|
|
6-311G(2df,2p) |
|||||
|
CCSDT |
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
H |
-0.499809815 |
-0.496122812 |
0.003687003 |
2.313594502 |
-15.0638815 |
|
He |
-2.895778099 |
-2.134313191 |
0.761464908 |
477.8192298 |
489.2816298 |
|
Li |
-7.432026443 |
-7.451522423 |
-0.01949598 |
-12.23372758 |
-26.47098358 |
|
Be |
-14.61730899 |
-14.5819691 |
0.035339893 |
22.17578286 |
33.63818286 |
|
B |
-24.59628131 |
-24.58006213 |
0.016219179 |
10.17753482 |
3.732322823 |
|
C |
-37.77748652 |
-37.79450751 |
-0.017020988 |
-10.68066997 |
-39.76173397 |
|
N |
-54.50968066 |
-54.44634244 |
0.063338224 |
39.74473556 |
41.36857556 |
|
O |
-74.96558488 |
-74.95763329 |
0.007951594 |
4.989625235 |
-28.68212997 |
|
F |
-99.60828772 |
-99.66769722 |
-0.059409503 |
-37.27946313 |
-115.6452651 |
|
Ne |
-128.7861746 |
-127.418146 |
1.36802866 |
858.4379841 |
886.1387841 |
|
MP2 |
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
H |
-0.499809815 |
-0.488239366 |
0.011570449 |
7.260456689 |
-10.11701931 |
|
He |
-2.889268923 |
-2.126325063 |
0.76294386 |
478.7472725 |
490.2096725 |
|
Li |
-7.432026443 |
-7.439540854 |
-0.007514412 |
-4.715293269 |
-18.95254927 |
|
Be |
-14.59967252 |
-14.56365683 |
0.036015687 |
22.59984342 |
34.06224342 |
|
B |
-24.57427364 |
-24.55881808 |
0.015455567 |
9.698368486 |
3.253156486 |
|
C |
-37.75518458 |
-37.77559083 |
-0.020406251 |
-12.80492279 |
-41.88598679 |
|
N |
-54.49148834 |
-54.4259774 |
0.065510937 |
41.10811281 |
42.73195281 |
|
O |
-74.94652433 |
-74.94167293 |
0.0048514 |
3.044253332 |
-30.62750187 |
|
F |
-99.5932124 |
-99.66147601 |
-0.068263607 |
-42.8354137 |
-121.2012157 |
|
Ne |
-128.7796943 |
-127.4094447 |
1.370249631 |
859.8316435 |
887.5324435 |
|
B3LYP |
|
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
|
H |
-0.50215593 |
-0.509864817 |
-0.007708887 |
-4.837326352 |
-22.21480235 |
|
|
He |
-2.913027859 |
-2.183378033 |
0.729649825 |
457.8552655 |
469.3176655 |
|
|
Li |
-7.491296673 |
-7.506890826 |
-0.015594153 |
-9.785330964 |
-24.02258696 |
|
|
Be |
-14.67118442 |
-14.64443571 |
0.026748716 |
16.78481935 |
28.24721935 |
|
|
B |
-24.66204386 |
-24.65188293 |
0.010160936 |
6.375987528 |
-0.069224472 |
|
|
C |
-37.85617034 |
-37.87621131 |
-0.020040966 |
-12.57570629 |
-41.65677029 |
|
|
N |
-54.59854314 |
-54.55572733 |
0.042815818 |
26.86692573 |
28.49076573 |
|
|
O |
-75.0864369 |
-75.0920832 |
-0.005646298 |
-3.543051869 |
-37.21480707 |
|
|
F |
-99.75491294 |
-99.82133568 |
-0.066422739 |
-41.6802686 |
-120.0460706 |
|
|
Ne |
-128.9509006 |
-127.655285 |
1.295615594 |
812.9987852 |
840.6995852 |
|
aug-cc-pVTZ
|
CCSDT |
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
H |
-0.499821176 |
-0.526562152 |
-0.026740976 |
-16.77996213 |
-34.15743813 |
|
He |
-2.900597925 |
-2.792062387 |
0.108535538 |
68.10605028 |
79.56845028 |
|
Li |
-7.43270533 |
-7.45527623 |
-0.0225709 |
-14.16323975 |
-28.40049575 |
|
Be |
-14.61845641 |
-14.60489927 |
0.013557141 |
8.507105977 |
19.96950598 |
|
B |
-24.59845066 |
-24.60688062 |
-0.008429958 |
-5.289798645 |
-11.73501064 |
|
C |
-37.78182549 |
-37.82660268 |
-0.044777194 |
-28.09768923 |
-57.17875323 |
|
N |
-54.51692392 |
-54.50590413 |
0.011019789 |
6.914917598 |
8.538757598 |
|
O |
-74.97895233 |
-75.02787976 |
-0.048927435 |
-30.70196546 |
-64.37372066 |
|
F |
-99.62782681 |
-99.74953747 |
-0.121710662 |
-76.3734404 |
-154.7392424 |
|
Ne |
-128.8126478 |
-128.5885474 |
0.22410045 |
140.6230324 |
168.3238324 |
|
MP2 |
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
H |
-0.499821176 |
-0.515910865 |
-0.016089689 |
-10.09627954 |
-27.47375554 |
|
He |
-2.894804241 |
-2.785882927 |
0.108921314 |
68.34812473 |
79.81052473 |
|
Li |
-7.43270533 |
-7.445507942 |
-0.012802612 |
-8.033638874 |
-22.27089487 |
|
Be |
-14.60118542 |
-14.5866065 |
0.014578919 |
9.148271587 |
20.61067159 |
|
B |
-24.57657669 |
-24.58420821 |
-0.007631516 |
-4.788776082 |
-11.23398808 |
|
C |
-37.75956067 |
-37.80605433 |
-0.046493667 |
-29.17477623 |
-58.25584023 |
|
N |
-54.49864726 |
-54.47580439 |
0.02284287 |
14.33390093 |
15.95774093 |
|
O |
-74.95929409 |
-75.01132936 |
-0.052035269 |
-32.6521314 |
-66.3238866 |
|
F |
-99.61210612 |
-99.74587837 |
-0.133772247 |
-83.94208503 |
-162.307887 |
|
Ne |
-128.8057917 |
-128.5806222 |
0.225169491 |
141.2938556 |
168.9946556 |
|
B3LYP |
|||||
|
原子 |
零價(Hartree) |
負一價(Hartree) |
EA(Hartree) |
EA(kcal/mol) |
絕對誤差(vs實驗值) |
|
H |
-0.502259676 |
-0.535667211 |
-0.033407536 |
-20.96322864 |
-38.34070464 |
|
He |
-2.914693818 |
-2.816116983 |
0.098576834 |
61.8569635 |
73.3193635 |
|
Li |
-7.492054412 |
-7.512458471 |
-0.02040406 |
-12.80354753 |
-27.04080353 |
|
Be |
-14.67244796 |
-14.66893581 |
0.003512144 |
2.203870109 |
13.66627011 |
|
B |
-24.66389156 |
-24.68070754 |
-0.016815981 |
-10.5520282 |
-16.9972402 |
|
C |
-37.85906084 |
-37.90941215 |
-0.050351307 |
-31.59544539 |
-60.67650939 |
|
N |
-54.60289068 |
-54.61076422 |
-0.007873545 |
-4.940649739 |
-3.316809739 |
|
O |
-75.09417782 |
-75.15581457 |
-0.061636748 |
-38.67705956 |
-72.34881476 |
|
F |
-99.76614056 |
-99.89585208 |
-0.12971152 |
-81.39397886 |
-159.7597809 |
|
Ne |
-128.9662859 |
-128.7587493 |
0.207536635 |
130.2292385 |
157.9300385 |
MAE
|
|
CCSD(T) |
MP2 |
B3LYP |
|
6-31G(d,p) |
228.8778999 |
228.9094281 |
216.282119 |
|
6-31++G(d,p) |
72.77922474 |
71.77555495 |
70.4163484 |
|
6-311G(2df,2p) |
167.9783489 |
168.0573742 |
161.1979498 |
|
aug-cc-pVTZ |
62.69852071 |
63.32398452 |
62.33963352 |
Conclusion
- 從MAE分析，我們可以發現aug-cc-pVTZ這個basis的誤差最小，而6-31G(d,p)最大。
- 計算方法中，B3LYP的誤差最小，而CCSD(T)與MP2則沒有差太多。
- 我們可以發現，在惰性氣體時，計算的誤差會比較大。