Comparing the results in solution with the gas-phase ones, the charge separation of the third excited singlet states of both conformers is very good.

Then single point energy calculations using larger basis sets ( 6-311+ G ( 2df) and aug-cc-pVDZ) and vibrational analysis and natural bond orbital analysis are carried out on the 5 optimized conformers.

对各构型进行了更大基组（6311+G（2df）和aug cc pVDZ）的单点能量计算。

Mrs Thatcher agreed to discuss these questions.

她同意谈这些问题.

Becky Thatcher had stopped coming to school.

贝基?撒切尔不来上学了.

Margaret Thatcher was their hero, their saviour, the one person they knew they could trust.

在他们眼里,玛格丽特·撒切尔是一位英雄, 是他们的救世主, 也是他们最能信赖的人.

Whether Margaret Thatcher goes down in history as a great leader remains to be seen.

玛格丽特·撒切尔能否作为一名伟大的领袖而被载入史册,还有待证实.

If Margaret Thatcher wins, she will be more a Leader than a Prime Minister.

如果玛格丽特-撒切尔获胜, 她将成为首领,而不是首相.

The most important results are: ( 1) On the ground state, the barrier of HMB's IPT is only 20.0180 kJ/ mol ( for versa conformer) and 37.9819 kJ/ mol ( for parallel conformer), so the rate of IPT is fast.

本研究主要结论：（1）基态时HMB的IPT势垒只有20.0180kJ/mol（反式）和37.9819kJ/mol（顺式），分子中存在着快速的IPT。

An active conformer of the imidazolinone compounds has been obtained by adopting different conformational search methods.

从三维角度出发，采取不同的构象搜索方法得到了咪唑啉酮类化合物分子的活性构象。

However, met-II obeys the concurrent two-sites model during polymerization, which can be attributed to the existence of "racemic-like" conformer in its system.

然而，催化剂met-Ⅱ在聚合过程中遵循双活性中心模型，可推测在催化剂met-Ⅱ体系中，有较为稳定的类外消旋体构象的存在。

The results show that the atom H at C ( 2) is β-H, so the absolute configuration of the compound is the S conformer.

由计算结果推测该化合物分子结构中C（2）上的H在β位，即C（2）的绝对构型为S型。

Conformer Study on 18-Crown-6

18-冠醚-6的构象研究

The GG conformer is the most stable, and the AG conformer is the second.

在计算的各种理论水平下，GG构象是最稳定构象，AG构象次之。

The compound's conformation of P2 was researched to make use of dynamic NMR and chemical calculation. The result found there were two kinds of different conformer isomers by dynamic NMR.

利用dynamic NMR和化学计算对改造后的葛根素衍生物P2进行了构象研究，结果发现改造后的化合物都存在两种不同的构象异构体。

The bias of marginal dose and GTV mould were evaluated by analyzing the process of conforming GTV mould and manual multi-leaf conformer ( MLC).

分析手动多叶光栅（MLC）摆位及GTV模具制作过程，计算GTV模具误差及边缘剂量误差。

Jason Garrett is the first former Dallas player to be named Cowboys' head coach.

詹森·加勒特是第一个被提拔为牛仔队主教练的前达拉斯队员。

The first former detainee of the Guantanamo Bay prison camp to be tried in a civilian court has been jailed for life by a judge in New York.

在民事法庭接受审判的第一个关塔那摩湾的战俘被纽约的一名法官判处终身监禁。

Sentencing Katsav - the first former Israeli head of state to be jailed - the judges told him no-one was above the law.

卡察夫是第一个被判入狱的以色列原国家元首——法官对他说，谁也不比法律更高。

Mr Chirac is the first former head of state to be sentenced in the fifth Republic.

希拉克是法国第五共和国第一位被判刑的前国家首脑。

Slobodan Milosevic is arrested, becoming the first former head of state to face war-crimes charges.

斯洛博丹·米洛舍维奇被逮捕，成为面对战争犯罪指控的第一位前国家元首。

As the evening of 3, as the interviewee is not the first former South Korean media reports on any position.

截至3日晚，作为被采访者的前原并没有对韩国媒体的报道作出任何表态。