One of the world's Largest Quantum Chemical Dataset
164,000+
Unique Small Molecules
10 million+
Bond strengths
16+
Quantum Chemical Parameters
9 million+
2000+
5 million+
Quantum mechanical data for FDA-approved compounds
Calculated atomic charges
Optimized coordinates
QM40 sample
The dataset is under continuous updating
The QM40 can represent nearly 90% of the chemical space of FDA-approved drugs
B3LYP/6-31G(2df,p) level of DFT Calculations
Local vibrational mode force constants
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