Chemical Forums

Specialty Chemistry Forums => Citizen Chemist => Topic started by: d0_0b on November 09, 2019, 03:01:05 PM

Title: What does it mean when your molecule has 45,000 KJ/mol UFF Max?
Post by: d0_0b on November 09, 2019, 03:01:05 PM

I was able to run my first UFF and I’m a little lost. I know it’s a force field of the molecule, but do I need to find the molar mass of the molecule to find the actual KJ/Molecule or like...what does it actually mean. I keep looking online for information about it but I need someone to explain it to me basic terms please, as all I’ve found are tables of numbers relating to other’s experiments.

Thanks.

For context I originally ran my set up without adding in insulators and got 37k, broke 4 of the single paired bonds and replaced them with the insulators and got this instead, meaning either I’m farther from my target or improved it but I have no clue which.