The-QM9-dataset
172.68 MB
Total Size
9
Files
October
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Basic Info
Hash: 02d9fba9731edd42a214f9c14d26aea97b77d1b2
File Status: Multi-file
Type: Public
File List (9 Files)
README.md
#1•
MD
1.38 KB
README.txt
#2•
TXT
1.38 KB
data/QM9.zip
#3•
ZIP
86.09 MB
data/QM9/Atomref- Reference thermochemical energies of H, C, N, O, F atoms..txt
#4
964 Bytes
data/QM9/Data for 133885 GDB-9 molecules.bz2
#5•
BZ2
82.15 MB
data/QM9/Data for 6095 constitutional isomers of C7H10O2.xyz.tar.bz2
#6•
BZ2
3.96 MB
data/QM9/Readme file- Data description for Quantum chemistry structures and properties of 134 kilo molecules.txt
#7•
TXT
5.08 KB
data/QM9/Uncharacterized- List of 3054 molecules which failed the geometry consistency check.txt
#8•
TXT
475.34 KB
data/QM9/Validation- Benchmark B3LYP, G4MP2, G4, CBS-QB3 enthalpies of atomization.txt
#9•
TXT
10.61 KB