 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 535 | 回復(fù): 2 | |||
游牧的榮譽(yù)版主 (知名作家)
綺麗宮的神棍
|
[求助]
桑葉——翻譯
|
不是很明白下面這段話，哪位闊以幫下忙 Follwing our previous work, a set of meta- and para-monosubstituted benzene seleninic derivatives was investigated systematically in this contribution. First, a full structure optimization for all the systems was carried out using the popular hybrid exchange-correlation energy density functional, B3LYP, which consists of the Becke's three-paramaterized exchange energy density functional[27] and the Lee-Yang-Parr correlation energy functional[28]. For both core and shell electrons, the standard Pople's basis set of split-valence triple-zeta plus (d,p)-type polarization and diffusion functions, 6-311G+(d,p), was adopted. As the conventional thermodynamic cycle (see schemes 2 & 3 for details) will be employed to acquire the pKa data, which entails the Gibbs free energy calculation of the anions either in gas or aqueous phase , in this sense, it is indispensable to take the diffusion function into account to achieve the presupposed convergence. After the full geometry optimization, a single-point frequency calculation for each of the systems was conducted to verify that the optimized geometry was indeed a minimum (i.e., with no imaginary frequency) on the potential energy surface. In cases, where there were multiple low-energy conformations, geometry optimizations were performed on systematically varied starting geometries and we took those with the lowest energy conformations. 謝謝，金幣不夠闊以追加撒  |
回復(fù)此樓» 收錄本帖的淘帖專輯推薦
 語(yǔ)言學(xué)習(xí) |
» 猜你喜歡
壓國(guó)家一區(qū)線，求導(dǎo)師收留，有恩必謝！
已經(jīng)有4人回復(fù)
-
081200-314
已經(jīng)有4人回復(fù)
-
289求調(diào)劑
已經(jīng)有9人回復(fù)
-
085405 考的11408求各位老師帶走
已經(jīng)有3人回復(fù)
-
339求調(diào)劑
已經(jīng)有6人回復(fù)
-
材料與化工272求調(diào)劑
已經(jīng)有4人回復(fù)
-
085701環(huán)境工程，267求調(diào)劑
已經(jīng)有15人回復(fù)
-
材料求調(diào)劑一志愿哈工大324
已經(jīng)有9人回復(fù)
-
292求調(diào)劑
已經(jīng)有15人回復(fù)
-
304求調(diào)劑
已經(jīng)有5人回復(fù)
游牧的2樓2012-12-26 23:01:53
游牧的
榮譽(yù)版主 (知名作家)
綺麗宮的神棍
- 應(yīng)助: 1 (幼兒園)
- 貴賓: 1.139
- 金幣: 1229.4
- 散金: 18296
- 紅花: 50
- 沙發(fā): 36
- 帖子: 7164
- 在線: 913.4小時(shí)
- 蟲號(hào): 1208339
- 注冊(cè): 2011-02-21
- 專業(yè): 情報(bào)學(xué)
- 管轄: 論文道賀祈福
謝謝碧落姐 3樓2012-12-27 09:32:00
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 游牧的 的主題更新
| 3 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 289求調(diào)劑 +9 | 新時(shí)代材料 2026-03-27 | 9/450 |
|
|---|---|---|---|---|
|
[考研] 材料求調(diào)劑 一志愿哈工大總分298分，前三科223分 +5 | dongfang59 2026-03-27 | 5/250 |
|
|
|
[考研] 275求調(diào)劑 +10 | jjjjjjjjjjl 2026-03-27 | 10/500 |
|
|
|
[考研] 298調(diào)劑 +3 | jiyingjie123 2026-03-27 | 3/150 |
|
|
|
[考研] 085600材料與化工306 +10 | z1z2z3879 2026-03-21 | 11/550 |
|
|
|
[考研] 材料求調(diào)劑 +8 | @taotao 2026-03-21 | 8/400 |
|
|
|
[論文投稿] Journal of Mechanical Science and Technology +3 | Russ_ss 2026-03-25 | 5/250 |
|
|
|
[考研]
材料學(xué)碩，求調(diào)劑
 6+5
|
糖葫蘆888ll 2026-03-22 | 10/500 |
|
|
|
[考研] 材料調(diào)劑 +8 | 匹克i 2026-03-23 | 8/400 |
|
|
|
[考研] 324求調(diào)劑 +8 | hanamiko 2026-03-26 | 10/500 |
|
|
|
[考研] 281求調(diào)劑 +3 | 亞克西good 2026-03-26 | 5/250 |
|
|
|
[考研] 334分 一志愿武理 材料求調(diào)劑 +4 | 李李不服輸 2026-03-26 | 4/200 |
|
|
|
[考研] 材料與化工304求B區(qū)調(diào)劑 +3 | 邱gl 2026-03-25 | 3/150 |
|
|
|
[考研] 293求調(diào)劑 +7 | 加一一九 2026-03-24 | 7/350 |
|
|
|
[考研] 0854電子信息求調(diào)劑 324 +4 | Promise-jyl 2026-03-23 | 4/200 |
|
|
|
[考研] 一志愿吉林大學(xué)材料與化工303分求調(diào)劑 +4 | 為學(xué)666 2026-03-24 | 4/200 |
|
|
|
[考研] 318求調(diào)劑 +5 | plum李子 2026-03-21 | 8/400 |
|
|
|
[考研] 一志愿河北工業(yè)大學(xué)0817化工278分求調(diào)劑 +7 | jhybd 2026-03-23 | 12/600 |
|
|
|
[考研] 求調(diào)劑 +4 | 要好好無(wú)聊 2026-03-21 | 4/200 |
|
|
|
[考研] 一志愿南大，0703化學(xué)，分?jǐn)?shù)336，求調(diào)劑 +3 | 收到VS 2026-03-21 | 3/150 |
|