| 查看: 570 | 回复: 2 | |||
游牧的荣誉版主 (知名作家)
绮丽宫的神棍
|
[求助]
桑叶——翻译
|
不是很明白下面这段话，哪位阔以帮下忙 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. 谢谢，金币不够阔以追加撒  |
回复此楼» 收录本帖的淘帖专辑推荐
 语言学习 |
» 猜你喜欢
河北省自然科学基金
已经有8人回复
-
西安交大新媒学院副院长用撤稿论文结题
已经有5人回复
-
论文撤稿了
已经有5人回复
-
某211大学教师把个人教师官方主页改成:我跑了我跑了我跑了!官宣跑路！
已经有5人回复
-
26/27申博自荐
已经有9人回复
-
售SCI一区T0P文章，我:8.O.5.5.1.O.5.4,科目齐全,可+急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.5.5.1.O.5.4,科目齐全,可+急
已经有7人回复
-
揭秘青基评审内幕：几个A才能顺利中标
已经有4人回复
-
青B发送上会通知了吗
已经有7人回复
-
博士申请
已经有3人回复
游牧的2楼2012-12-26 23:01:53
游牧的
荣誉版主 (知名作家)
绮丽宫的神棍
- 应助: 1 (幼儿园)
- 贵宾: 1.139
- 金币: 1229.4
- 散金: 18296
- 红花: 50
- 沙发: 36
- 帖子: 7164
- 在线: 913.4小时
- 虫号: 1208339
- 注册: 2011-02-21
- 专业: 情报学
- 管辖: 论文道贺祈福
谢谢碧落姐 3楼2012-12-27 09:32:00
10