DATA

• 6k_correlation_deltaML.tar.gz
• 10k_diastereomers_B3LYP_G4MP2.tar.gz
• 22k_electronic_spectra_TDDFT_CC2.tar.gz
• 134_dataset_heat_PM7_B3LYP.tar.gz

Supplementary data for

“Many Molecular Properties from One Kernel in Chemical Space”, R. Ramakrishnan, O. A. von Lilienfeld, CHIMIA in press (2015).

• 01k.tar.gz (5 MB)
• 03k.tar.gz (40 MB)
• 05k.tar.gz (105 MB)
• 10k.tar.gz (407 MB)
• 20k.tar.gz (1.6 GB)
• 30k.tar.gz (3.5 GB)
• 40k.tar.gz (6.3 GB)

Please cite as:
[1] R. Ramakrishnan, O. A. von Lilienfeld, “Many Molecular Properties from One Kernel in Chemical Space”,
CHIMIA (2015) arXiv (2015)
[2] R. Ramakrishnan, P. O. Dral, M. Rupp, O. A. von Lilienfeld, “Quantum chemistry structures and properties of 134 kilo molecules”,
Scientific Data 1 140022 (2014)