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- An ab intio study on the reaction of bromine atom with ethyleneWe examined this reaction at the CCSD(T)/aug-cc-pVDZ//MP2/6-311+G(d, p) level of theory. 我们利用CCSD(T)/aug-cc-pVDZ//MP2/6-311+G(d,p)方法,对该反应进行了理论研究。
- An ab intio study on the reaction of chlorine atom with trans-butadieneWe examined this reaction at the QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d, p) level of theory. 我们利用QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d,p)方法,对氯原子与1,3-丁二烯的之间反应进行了详尽的理论研究。
- The affinity energies of Li+ attachment to CH3-nFnO2(n=0-3), calculated by DFT and ab intio are all large which suggest that CH3-nFnO2-Li+ complexes could be possibly detected as stable species in gas phase by ion attachment mass spectrometry. 根据相关的文献报道,我们运用从头算分子轨道理论和密度泛涵理论计算出的锂离子相对于CH3-nFnO2的亲和能都能够表明络合物CH3-nFnO2-Li+在气态下能以一种稳定的物种形态被离子附着质谱检测。
- Keywords acyl anion;carbenoid;equivalent;ab intio calculation; 酰基负离子;类卡宾;等效物;从头算;
- Keywords phosphatase inhibitors;fluorination effect;drug design;ab intio;force field;free energy; 磷酸酶抑制剂;氟代效应;药物设计;量化计算;分子力场;自由能;
- AB and CD intersect at (the point) P. AB线和CD线在P点相交。
- The line AB cuts the line DC at the point E. AB线和DC线在E点相交。
- The lines AB and CD intersect at E. 直线AB与直线CD相交於E点。
- The line AB intersects the line CD at E. 直线AB与直线CD相交於E点。
- ab intio 从头算
- The line AB intersects the line CD at O. 直线AB与直线CD相交于O点上。
- The letters AB begin the alphabet. 在字母表中AB是头两个字母。
- The line AB cuts the line CD at the point E. 直线AB与直线CD相交于E点。
- The angle is contained by the lines AB and AC . 此角由直线AB和AC构成。
- Line AB intersects line CD at E. ab和cd两线相交于e点。
- Von welchem Bahnsteig f?hrt der Zug nach...ab? 开往... 的列车停在哪一个站台?
- AB is a line perpendicular to CD . AB是一条垂直CD的线。
- The line AB is half as long as the line CD. AB线比cd线短一半。
- The line AB lies in the second quadrant . 线段ab是处在第二象限中。
- The agreement was declared void ab initio. 此协议自一开始就被宣布无效。