mp2

Porphine structures are fully optimized by using MP2 and two kinds of DFT methods considering electron correlation .

用考虑电子相关的MP2和2种DFT方法，在不同的基组下对卟吩结构全优化。

The electron correlation is included in the wave functions at the MP2 level using the Z-vector method .

其中，采用Z矢量方法在波函数中加入MP2级别的电子相关校正；

MP2 , designed for small to medium sized facilities , is a critical corporate asset because it .

为中小型设施，是一个重要的企业资产的设计，因为它。

We chose the reasonable translate states , then use the MP2 / 6-31G method to calculate it .

然后选择我们认为合理的过渡态，采用二级微扰的方法在6-31G基组下做过渡态。

The calculated results indicated that MP2 ( full ) / 6-311 + + G ( d , p ) was the better method .

结果表明MP2（full）/6-311++G（d，p）计算结果与实验结果较吻合。

MP2 sets the industry standard for graphic-based , easy-to-use maintenance management software designed for any-size organization .

MP2设置了以图形为基础，易于使用维护管理软件为任何规模的组织设计的行业标准。

This level of user control has contributed to making MP2 the choice of more maintenance professionals than any other maintenance management system in the world .

这种用户控制水平作出了贡献使MP2比任何其他维修世界上更多的维护管理系统的专业选择。

The activation barrier is calculated to be 123.1kJ/mol ( MP2 / 3-21G result ) .

MP2/3-21G计算所得的活化位垒为123.1kJ/mol。

The geometries of species involved in the reactions were optimized at the MP2 / 6 311G ( d , p ) level .

用MP2/6311G（d，p）方法优化了反应途径上的各物种的有关参数。

The effect of solvent molecules on the structures of complex was discussed at RHF / Lan12DZ and MP2 / Lan12DZ level .

通过RHF／Lan12DZ和MP2／Lan12DZ水平计算讨论了溶剂H2O分子配位的影响。

B , and two sets of primer V1F / 530R and MP1 / MP2 were selected for PCR diagnosis .

b孢子蚕卵、蚕蛾的模板DNA制备方法的基础上，选用MP1/MP2和V1F/530R两对引物进行PCR扩增检测。

The intermolecular interaction energy is calculated with MP2 electron correlation correction , basis set superposition error ( BSSE ) correction and zero point energy ( ZPE ) correction .

经MP2电子相关和基组叠加误差（BSSE）以及零点能（ZPE）校正，求得分子间相互作用能；

The structure parameters , vibration frequencies and energy of each stationary point on its potential energy surface are given . G2 ( MP2 , SVP ) method is applied in the calculations .

采用G2（MP2，SVP）理论计算出了势能面上各驻点物种的构型参数、振动频率和能量。

In order to get better energetics , single point calculations using MP2 / 6-31G and MP3 / 6-31G basis sets ( based on STO-3G geometries ) were also performed .

为了得到较好的反应位垒和生成热，在HF/STO-3G结构参数基础上。采用MP2/6-31G和MP3/6-31G作了单点能量计算。

Therefore , for small - and medium-sized molecular system of azido compounds with removing azide groups , MP2 / 6-31 + G method well be a reliable method to calculate the BDEs .

因此，当计算这些中小型叠氮化合物中离解掉叠氮基的键离解能时，用MP2/6-31+G是一种可靠的计算方法。

The geometry optimization of reactants , transition states , intermediates and products are made at MP2 / SDD level and the isoelectronic density graphs of some molecules are plotted .

我们优化了反应通道上各驻点，即反应物、过渡态、中间体和产物的几何构型，并得到了主要驻点的等电子密度分布图。然后在同一水平上计算能量，同时进行零点能校正。

The 1,3-dipolar cycloaddition reaction of C , N-dimethyl nitron with propylene has been calculated at the MP2 / 6-31G level using ab initio molecular orbital theory .

用ABINITIO方法在MP2/6-31G水平上研究了C，N-二甲基硝酮与丙烯的1,3-偶极环加成反应历程及区域选择性。

MP2 ( FC ) / 6-311 + + G ( d , p ) calculations were carried out for S-ylide and S-ylide-like radical reaction paths .

采用MP2（FC）/6-311++G（d，p）对硫叶立德和类硫叶立德自由基反应机理进行了探讨。

Sometime in early 1993 , they uploaded some . MP2 audio files by a punk band that Lord played in called The Ugly Mugs to a file transfer protocol ( FTP ) portal .

在1993年初的某一天，他们将一支名为“丑陋马克杯”的朋克乐队演奏的MP2音频文件上传到一个文件传输协议门户，洛德也是该乐队的一名成员。

Density functional theory ( DFT ) and accurate model chemistry at G3 ( MP2 ) and G3 / / B3LYP levels of theory have been employed to explore the details of propylene pyrolysis gas-phase reaction thermodynamics .

用密度泛函和精确模型化学方法G3（MP2）及G3／／B3LYP研究了丙烯热解气相反应热力学的详细过程。

With the development of the digital technology such as code , decode and compress , CMF ( Creative Music File ) has experienced the format of MP1 , MP2 and now are edited into MP3 .

随着数字编解码及压缩技术的发展，语音文件也朝着高压缩比、高保真的方向发展，从MP1、MP2到目前的MP3格式。

The result shows that MP2 , QCISD , B3LYP can gain the gauche and anti conformers of oxalyl iodide , which is in good agreement with configuration of oxalyl halides in experiment .

结果表明，在不同基组水平上，由MP2，QCISD，B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型，与实验所得草酰卤化物的构型完全相符。

The geometries of the reactants , intermediate , transition state and products of the reaction have been optimized with the gradient technique . The single point energy calculations of the species have been performed by MP2 / 6-31G ( d ) method .

在HF/6-31G（d）水平上用梯度解析技术全参数优化上述反应的反应物、中间体、过渡态和产物构型，MP2/6-31G（d）//HF/6-31G（d）方法计算能量。

Then at 6-311 + G basis set level MP2 ( FULL ) method is used to scan the potential energy surface of different N-N contact distance in order to obtain the energies , activation energies , coupling matrix elements and Franck-Condon factors of this system .

然后用MP2（FULL）/6311+G方法扫描势能面找出不同NN接触距离的活化态体系的能量、活化能、耦合矩阵元，利用黄金规则计算出不同的NN接触距离的电子转移速率。

The properties and stability in polar solvents of ANTA isomers ( 1H - , 2H - and 4H-ANTA ) of were studied at HF / 6-311G , MP2 / 6-311G and DFT-B3LYP / 6-311G levels .

在HF／6-311G~（）、MP2／6-311G~（）和DFT-B3LYP／6-311G~（）水平下，研究了ANTA的1H-、2H-和4H-异构体的性质以及它们在极性溶剂中的稳定状况；

The substituted Ferrocenes are optimized by using the Density Functional Theory ( DFT ) at the B3LYP / 6-31G ~ level . At the B3LYP / 6-31G ~ optimized geometries , the binding energies are evaluated by employing MP2 / 6-31G ~ method .

采用密度泛函理论（DFT）中的B3LYP方法在6-31G基组水平上，对二茂铁取代物进行几何优化，并在所得构型基础上，用微扰理论MP2/6-31G方法计算结合能。