Leonardo Baptista

2 Questions 7 Answers 0 Followers

Questions related from Leonardo Baptista

What is the best way to calculate the cavity's volume of macrocyles?

Does anyone know an unbiased way to define the cavity and volume of macrocycles, such as crown ethers, cyclodextrin, and similar molecules, using quantum chemistry software? All papers that I'm...

26 March 2024 5,213 8 View

Why after some VPT2 calculations in Gaussian 16 appears negative frequencies and how can I correct it?

I'm performing VPT2 calculations in a reaction mechanism to calculate rate coefficients by SCTST theory and perceived that some species presented unexpected negative frequencies after the VPT2...

03 November 2022 4,025 2 View