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 duration

Experimental 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.