Modelling vibrational dissociation of [H2-HCO]+

Published September 5, 2019 | Version 4.0

Dataset Open

Supporting information for the article.

Archives figure_*.tar.gz contain data used to generate all Figures in the manuscript.

Archive python_tools.tar.gz contains supplementary python scripts to process trajectory files, and to plot figures.

Archives runs_*.tar.gz contain raw data from CPMD calculations. They are grouped by method and excited bond.

See README for details.

Files

Name	Size
figures_v03.zip md5:5139a79d94025de858fd677ba6b88b91	9.8 MB	Preview Download
normal_PBE0-D2_D2-DCO.tar.gz md5:c944b43ec281ff210bffb9dcb06a2945	466.8 MB	Download
normal_PBE0-D2_H2-HCO.tar.gz md5:f963398e8c8f89b5aceae0ba813c22bc	308.4 MB	Download
python_tools_v01.tar.gz md5:4e1f3549a7cab9f26f704ca735367405	8.7 kB	Download
README md5:74ffd4200ce5c4c5fe50651b33764fee	2.9 kB	Download
runs_AICMD.tar.gz md5:b56e49ae075f82b5554eb9cbf9e36acf	837.1 MB	Download
runs_PBE-D2_CH.tar.gz md5:0fa83b8c7ad5877cd428c946daf0451c	2.1 GB	Download
runs_PBE-D2_CO.tar.gz md5:dcb477caea26ae2866d1e39248a3f27c	2.3 GB	Download
runs_PBE-D2_HH.tar.gz md5:97af64935acb5d75f5997a60cb12b5d6	17.4 MB	Download
runs_PBE0-D2_CH.tar.gz md5:cad3a44fd444093069106f34d0be0c1b	955.5 MB	Download
runs_PBE0-D2_CO.tar.gz md5:3a9beb1c631a35f38d78f47376a74d89	380.7 MB	Download
runs_PBE0-D2_D_CH.tar.gz md5:0e3e7d7e88503671a78e390a7188b451	750.5 MB	Download
runs_PBE0-D2_D_CO.tar.gz md5:2369bcfcd190780567a4af2e970e6a56	547.0 MB	Download