The-QM9-dataset

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Creation Time	April 19, 2025, 6:59 a.m.
Last Access Time	April 19, 2025, 6:59 a.m.
File Size	172.7 MB
Keywords	The-QM9-dataset
Total Requests	1
Total Files	9
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File List

data/QM9.zip 86.1 MB
data/QM9/Data for 133885 GDB-9 molecules.bz2 82.2 MB
data/QM9/Data for 6095 constitutional isomers of C7H10O2.xyz.tar.bz2 4.0 MB
data/QM9/Uncharacterized- List of 3054 molecules which failed the geometry consistency check.txt 475.3 KB
data/QM9/Validation- Benchmark B3LYP, G4MP2, G4, CBS-QB3 enthalpies of atomization.txt 10.6 KB
data/QM9/Readme file- Data description for Quantum chemistry structures and properties of 134 kilo molecules.txt 5.1 KB
README.md 1.4 KB
README.txt 1.4 KB
data/QM9/Atomref- Reference thermochemical energies of H, C, N, O, F atoms..txt 964 bytes

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