pyMCD: Python package for searching transition states via the multicoordinate driven method

Published: 9 March 2023| Version 1 | DOI: 10.17632/4hpdbk9wd3.1
Contributors:
Kyunghoon Lee,
,

Description

Input and Output files of running pyMCD tested on six reactions for paper: "pyMCD: Python package for searching transition states via the multicoordinate driven method"

Files

Institutions

Korea Advanced Institute of Science and Technology

Categories

Chemical Reaction, Transition State Analog

Funding

National Research Foundation of Korea

NRF2017R1E1A1A01078109

Samsung

IO201208-07820-01

Licence