CCM

Hi Struan, Thank you for taking the time to look at my input file and making the necessary corrections. There are other experimental studies I can compare against, so I'm not too concerned with the Chi_2 statistic for this case, but I appreciate the note. Regarding the internal rotor for C2F6, the vibrational mode that corresponds to the rotor is the lowest value vibrational frequency in this case (confirmed in GaussView). I have been reading through the manual and I am a little confused on how to...

Hi! I'm trying to get pressure dependent Arrhenius parameters for some radical recombination reactions, starting with CF3 recombination. I'm using rovibrational data from electronic structure calculations I've done in Gaussian 16. There are several papers with experimental data that I would like to incorporate in addition to getting the Plog rate constants. I've tried to use the Marquardt calculation method with the rate data from a paper by Rossi & Golden (1979), but it seems like the chi squared...