6 Questions 2 Answers 0 Followers
Questions related from Trisha M Castilla
Dear all, We've been doing transesterification with our raw materials - a mixture of pairing oil (which is said to came from the skin part of a coconut) and crude coconut oil. During the addition...
15 July 2024 2,169 0 View
I already calculated the activation energy from the output file generated from gaussian. However, I am having a hard time looking for reference material to compare to. My system is CH3Cl + OH-...
28 May 2023 7,603 1 View
Hi, I conducted SN2 reaction transition state determination in gaussian. I calculated the activation energy of the reaction by using the free energy I obtained in the output file. (Free energy...
26 May 2023 5,170 1 View
I am conducting a study on transition state. In order to determine the activation energy, I will use the formula ∆G = ∆H -T∆S And in order to solve for ∆H, I use the formula H = E + ZPE + RT...
08 May 2023 4,057 4 View
I am using TS BERNY to optimize the transition state guess structure for my sn2 reaction mechanism. However, when I proceeded to do qst3 calculation, I would receive an error link 9999 all the...
14 April 2023 5,770 3 View
Hi, I am conducting a thesis on computational chemistry. How long does it take for an IRC calculation to be finished? My system consists of an SN2 reaction between bromopropane and hydroxide. Im...
03 February 2023 7,082 1 View