Time resolved photoelectron spectroscopy data on both isomers of dicloroethene. With supporting potential energy surfaces

Time resolved photoelectron spectroscopy data of cis and trans -1,2-dichlrooethene recorded at the Artemis facility at the Central Laser Facility (CLF)Used 200 nm pump, 22 eV probe with less than 70 fs pulse durationExperimental files consist of electron time of flight measurements at fixed time delays between pump and probe pulses. In the top directory of each molecules data is a file giving the conversion from row number to eTOF in ns. There is another file that lists the different delays. The data was saved repeatedly after a certain number is scans. The final data is in the folder with the highest N number.Theoretical files are, the output from a Gaussian optimization and frequency calculation using the MP2 method.The remaining files are cuts along all 12 normal modes of trans-1,2-dichloroethene. The cuts are calculated in QChem using the EOM-CCSD method. Each normal mode has its own folder.

时间分辨光电子能谱数据，记录于中央激光设施（CLF）的Artemis设施，涉及顺式和反式-1,2-二氯乙烯。实验采用200纳米泵浦光，22电子伏特探测，脉冲持续时间短于70飞秒。实验文件包括泵浦脉冲与探测脉冲之间固定时间延迟下的电子飞行时间测量。每个分子的顶层目录中包含一个文件，用于将行号转换为电子时间飞行（eTOF）值（单位：纳秒）。另一个文件列出了不同的延迟时间。数据在完成一定数量的扫描后重复保存。最终数据存储在最高N编号的文件夹中。理论文件包括使用MP2方法进行的Gaussian优化和频率计算的输出。其余文件为沿反式-1,2-二氯乙烯12个正常模式的切割数据。这些切割使用QChem软件和EOM-CCSD方法进行计算，每个正常模式都有自己的文件夹。