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).

Right click on a file and save as

data_1k    data_3k    data_5k    data_10k    data_20k    data_30k    data_40k

Please cite as:
[1] R. Ramakrishnan, O. A. von Lilienfeld, “Many Molecular Properties from One Kernel in Chemical Space”,
CHIMIA (2015) http://arxiv.org/abs/1502.04563
[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)