/tools/QCxMS2

QCxMS2

grimme-lab/QCxMS2

GitHub
toolproperty-predictionquantum-chemistry
23 stars6 forksFortranAdded February 8, 2026
summary

QCxMS2 is a program package that calculates electron ionization mass spectra using quantum mechanical methods. It automates the exploration of reaction networks, making it a useful tool for analyzing molecular properties in computational chemistry.

description

Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration

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