用神经网络做分子模型：乙烯和乙炔的实验数据
乙烯网络的收敛标准是
While{
（H-S）<0.0001||
（I-R）<0.0001||
（L-AF）<0.0001||
（M-AJ）<0.0001||
（Z-O）<0.0001||
（AC-N）<0.0001||
}
首先建出乙烯和乙炔的网络模型，将乙烯的模型运行了60次
乙烯的数据
|
C=C |
C=C |
C-H |
C-H |
C-H |
C-H |
迭代次数 |
|
0.505446 |
0.506514 |
0.501141 |
0.497016 |
0.496796 |
0.499747 |
|
|
0.507849 |
0.506878 |
0.504163 |
0.499771 |
0.499105 |
0.49667 |
|
|
0.500494 |
0.50084 |
0.499995 |
0.499892 |
0.499994 |
0.497706 |
|
|
0.511283 |
0.510454 |
0.502865 |
0.498913 |
0.499526 |
0.508111 |
|
|
0.50092 |
0.501308 |
0.499945 |
0.49937 |
0.499991 |
0.499986 |
|
|
0.508417 |
0.509161 |
0.504126 |
0.504791 |
0.499601 |
0.503981 |
|
|
0.505565 |
0.50759 |
0.496988 |
0.503146 |
0.496917 |
0.499562 |
|
|
0.503195 |
0.502418 |
0.499935 |
0.499972 |
0.501604 |
0.500544 |
|
|
0.506804 |
0.508106 |
0.499786 |
0.500334 |
0.504998 |
0.504759 |
|
|
0.503296 |
0.503882 |
0.496305 |
0.499507 |
0.499469 |
0.498835 |
|
|
0.507256 |
0.508293 |
0.500739 |
0.504452 |
0.498466 |
0.499784 |
|
|
0.507818 |
0.510179 |
0.500826 |
0.504339 |
0.499611 |
0.500269 |
|
|
0.510452 |
0.508618 |
0.503366 |
0.504097 |
0.499762 |
0.499589 |
|
|
0.506521 |
0.505513 |
0.499726 |
0.499664 |
0.496964 |
0.499714 |
|
|
0.5087 |
0.50709 |
0.499533 |
0.497866 |
0.503304 |
0.499715 |
|
|
0.508605 |
0.505864 |
0.499787 |
0.504341 |
0.502162 |
0.502804 |
|
|
0.506822 |
0.50697 |
0.502899 |
0.502373 |
0.499847 |
0.499836 |
|
|
0.502199 |
0.502674 |
0.502432 |
0.501704 |
0.499973 |
0.497449 |
|
|
0.501597 |
0.50185 |
0.500543 |
0.499993 |
0.500745 |
0.500126 |
|
|
0.502962 |
0.503405 |
0.497613 |
0.4965 |
0.502062 |
0.499908 |
|
|
0.504234 |
0.504048 |
0.499609 |
0.496256 |
0.502516 |
0.502853 |
|
|
0.506137 |
0.506513 |
0.500286 |
0.497089 |
0.499755 |
0.50233 |
|
|
0.504232 |
0.502629 |
0.500192 |
0.49652 |
0.502429 |
0.499865 |
|
|
0.500734 |
0.500612 |
0.500206 |
0.500156 |
0.499998 |
0.499997 |
|
|
0.50752 |
0.506865 |
0.499627 |
0.499872 |
0.504803 |
0.502435 |
|
|
0.503143 |
0.503162 |
0.50171 |
0.500197 |
0.499808 |
0.501171 |
|
|
0.507606 |
0.509791 |
0.500376 |
0.499308 |
0.505665 |
0.498641 |
|
|
0.501132 |
0.50142 |
0.499991 |
0.500932 |
0.499968 |
0.49999 |
|
|
0.502485 |
0.503021 |
0.499801 |
0.499931 |
0.499937 |
0.499949 |
|
|
0.503043 |
0.502515 |
0.501869 |
0.498985 |
0.496165 |
0.500309 |
|
|
0.504467 |
0.504004 |
0.498226 |
0.499941 |
0.499926 |
0.499917 |
|
|
0.499494 |
0.50024 |
0.491524 |
0.494738 |
0.499157 |
0.498788 |
|
|
0.507496 |
0.507657 |
0.50403 |
0.503865 |
0.501449 |
0.504696 |
|
|
0.503805 |
0.50535 |
0.503091 |
0.497091 |
0.499775 |
0.499793 |
|
|
0.506218 |
0.505397 |
0.49984 |
0.499826 |
0.502011 |
0.50505 |
|
|
0.510135 |
0.510834 |
0.502657 |
0.499676 |
0.501068 |
0.500874 |
|
|
0.504316 |
0.505148 |
0.503654 |
0.504908 |
0.499756 |
0.499802 |
|
|
0.513684 |
0.512015 |
0.504906 |
0.502541 |
0.503941 |
0.498982 |
|
|
0.501477 |
0.502172 |
0.49999 |
0.500933 |
0.501309 |
0.499988 |
8360500 |
|
0.502859 |
0.502852 |
0.499954 |
0.499958 |
0.499961 |
0.499949 |
2127985 |
|
0.501517 |
0.501052 |
0.500632 |
0.49999 |
0.499971 |
0.499518 |
14187762 |
|
0.502641 |
0.503437 |
0.500296 |
0.499937 |
0.499527 |
0.499834 |
1280071 |
|
0.506667 |
0.508108 |
0.499785 |
0.501397 |
0.504739 |
0.504373 |
515093 |
|
0.502069 |
0.501898 |
0.499982 |
0.499722 |
0.499909 |
0.501478 |
5368854 |
|
0.503994 |
0.502651 |
0.496366 |
0.50151 |
0.501622 |
0.502381 |
2600862 |
|
0.509117 |
0.509347 |
0.502348 |
0.499689 |
0.49949 |
0.501156 |
290416 |
|
0.503008 |
0.504617 |
0.499933 |
0.501915 |
0.496374 |
0.499801 |
1594849 |
|
0.507173 |
0.505552 |
0.503279 |
0.504298 |
0.499501 |
0.497961 |
498219 |
|
0.504304 |
0.503655 |
0.503638 |
0.503559 |
0.499829 |
0.499902 |
1128113 |
|
0.502854 |
0.503613 |
0.495855 |
0.499885 |
0.499946 |
0.498094 |
1446211 |
|
0.504505 |
0.505982 |
0.499829 |
0.499778 |
0.4998 |
0.496686 |
629343 |
|
0.510289 |
0.510546 |
0.498448 |
0.499464 |
0.497735 |
0.49942 |
164451 |
|
0.501268 |
0.501206 |
0.499415 |
0.500323 |
0.499995 |
0.500527 |
37823610 |
|
0.505927 |
0.505882 |
0.501292 |
0.504755 |
0.499683 |
0.498744 |
557350 |
|
0.500075 |
0.500302 |
0.495869 |
0.497413 |
0.499677 |
0.496246 |
1085446 |
|
0.505585 |
0.50657 |
0.500805 |
0.499633 |
0.496746 |
0.502182 |
489414 |
|
0.510976 |
0.507023 |
0.499655 |
0.497508 |
0.499605 |
0.501288 |
238888 |
|
0.504599 |
0.505523 |
0.496827 |
0.502319 |
0.499908 |
0.50059 |
1194095 |
|
0.501325 |
0.501595 |
0.500606 |
0.501308 |
0.501049 |
0.501544 |
9919216 |
|
0.506711 |
0.505674 |
0.503694 |
0.504707 |
0.499883 |
0.50505 |
803930 |
|
0.502932 |
0.502146 |
0.499961 |
0.499958 |
0.499894 |
0.502267 |
2861588 |
C=C的键值平均0.5051
C-H的键值平均0.5004
平均迭代次数4137663
乙炔网络的收敛标准是
Whi le{
（H-S）<0.0001||
（I-R）<0.0001||
（J-Q）<0.0001||
（M-AF）<0.0001||
（Z-N）<0.0001||
}
乙炔的实验数据
|
CC三键 |
CC三键 |
CC三键 |
C-H |
C-H |
迭代次数 |
|
0.501519 |
0.501556 |
0.501597 |
0.500813 |
0.500579 |
|
|
0.502546 |
0.506032 |
0.504155 |
0.502017 |
0.501985 |
|
|
0.500701 |
0.501027 |
0.501599 |
0.500573 |
0.500374 |
|
|
0.500381 |
0.500855 |
0.500831 |
0.499395 |
0.496428 |
|
|
0.501232 |
0.500857 |
0.501616 |
0.497054 |
0.496817 |
|
|
0.500276 |
0.500856 |
0.499938 |
0.499993 |
0.499319 |
|
|
0.501626 |
0.503036 |
0.502274 |
0.501292 |
0.501185 |
|
|
0.500817 |
0.501096 |
0.49999 |
0.499038 |
0.495008 |
|
|
0.501967 |
0.501007 |
0.502334 |
0.499875 |
0.494757 |
|
|
0.500738 |
0.50088 |
0.500674 |
0.500407 |
0.499998 |
|
|
0.500919 |
0.501903 |
0.501493 |
0.500362 |
0.499997 |
|
|
0.50229 |
0.502236 |
0.502543 |
0.499992 |
0.501 |
|
|
0.501081 |
0.501172 |
0.500708 |
0.500523 |
0.500497 |
|
|
0.502035 |
0.502498 |
0.502444 |
0.492905 |
0.504907 |
|
|
0.500787 |
0.49952 |
0.50007 |
0.495087 |
0.497354 |
|
|
0.501663 |
0.502316 |
0.502086 |
0.50111 |
0.501 |
|
|
0.500305 |
0.500077 |
0.500709 |
0.498264 |
0.499932 |
|
|
0.501964 |
0.501871 |
0.502403 |
0.499994 |
0.50103 |
|
|
0.502554 |
0.503722 |
0.503032 |
0.501999 |
0.477667 |
|
|
0.501595 |
0.501827 |
0.50148 |
0.500772 |
0.501034 |
|
|
0.501354 |
0.501393 |
0.50109 |
0.499911 |
0.496586 |
|
|
0.502949 |
0.503386 |
0.502324 |
0.501491 |
0.499986 |
|
|
0.503142 |
0.501815 |
0.50085 |
0.499342 |
0.493178 |
254965 |
|
0.501155 |
0.500133 |
0.500414 |
0.501013 |
0.494685 |
1976718 |
|
0.502487 |
0.502122 |
0.501585 |
0.501112 |
0.500985 |
13883621 |
|
0.505656 |
0.505946 |
0.507477 |
0.504917 |
0.499844 |
820897 |
|
0.499898 |
0.500158 |
0.500552 |
0.499611 |
0.50026 |
1.63E+08 |
|
0.505854 |
0.505853 |
0.504153 |
0.501485 |
0.501219 |
6345562 |
|
0.502044 |
0.503146 |
0.502054 |
0.501206 |
0.500848 |
15863489 |
|
0.502756 |
0.503116 |
0.504394 |
0.502075 |
0.502231 |
6299217 |
CC三键的键值平均0.5019
C-H的键值平均0.4994
平均迭代次数26113367
在同样的收敛标准下，乙炔收敛需要的迭代次数是乙烯的6倍，需要0.26亿次才能收敛，这个模型的键能正比于迭代次数，迭代次数越多数值越接近0.5，这也很好理解需要的迭代次数越多当然需要的能量越大。
C=O > N=O > C-H> N-H
799 607 411 386
5050 5017 5005 4992
但是在《实验数据：将甲醛和亚硝酸网络分别计算100次的结果》文章中计算出的结果与这次的结果有很大矛盾，C=C键能是602，CC三键的键能是835，C=C的键能是0.5019三键的键能是0.5051才比较符合，可事实正相反，也许这证明这种模拟分子的想法就是扯淡，或者不同的分子有不同的收敛标准。不过如果我这么简单的就对了，那反倒太奇怪了！