Note for using WFRT/NRT methods. Analyze contribution of resonance structures. Understand different seperations of fragmental contribution to the structure.

Note for using CASSCF methods.

Note about how to read spin density from Gaussian pop=NBO output

An interesting paper about isotope effect in ambimodal ratio. The mechanochemistry driving force determined velocity distribution prominent the isotope effect on final ratio.

Screening and characterization of a diverse panel of metagenomic imine reductases for biocatalytic reductive amination
https://www.nature.com/articles/s41557-020-00606-w

Python notes, avoid redundant searching

preventing redundant searching