Numerical data and post-processing material
收藏NIAID Data Ecosystem2026-03-11 收录
下载链接：
https://zenodo.org/record/3885609
下载链接
链接失效反馈官方服务：
资源简介：
Source data and post-processing scripts
iso_acetone contains:
x,y,z subdirectories of the individual x-y-z-boost calculations.
Data and post-processing instructons for the
absorption spectrum of isolated acetone molecule
emb_acetone contains:
data/x,data/y,data/z subdirectories of the individual x-y-z-boost calculations.
Data and post-processing instructons for the
absorption spectrum of embedded acetone molecule in the water cluster.
w_in_w_source contains:
iso,w1_iter,w2_iter,w3_iter_w4_iter,w5_iter
subdirectories of z-boost calculations for isolated water
and embedded water (1 up to 5 embedding water molecules)
Data and post-processing instruction to obtain spectra.
comp_constraints contains:
Fig7 and Fig8 data and post-processing instructions
to obtain Figs. 7 and 8 of Section 4.5
创建时间：
2020-06-08
