cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.10817761
title: Dataset for article: Adsorption of the hydrophobic organic pollutant hexachlorobenzene  to phyllosilicate minerals

description: This repository contains data obtained from first principle DFT calculations at the PBE-D3 DFT levelby the program VASP  for the research article 

Title: "Adsorption of the hydrophobic organic pollutant hexachlorobenzene to phyllosilicate minerals"published in Environmental Science and Pollution Research (2023) 30:36824–36837.

Authors: Leonard Böhm, Peter Grančič, Eva Scholtzová, Benjamin Justus Heyde, Rolf-Alexander Düring, Jan Siemens, Martin H. Gerzabek & Daniel Tunega.

Please cite that article when using this dataset.

The systems in the dataset are models of Me-montmorillonite layers (Me = Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba)interacting with hexachlorobenzene (HCB) molecule. Calculated are interaction energies of optimized geometries of HCB...Me-Mnt complexes. Dateset contains tables with collected calculated adsorption energies and main geometrical paramters.The structure of dataset is following:Rep_Ads_I directory contains directories for HCB molecule, and for complexes of HCB with Li-Mnt to Rb-Mnt. Each directory of complexes contains corresponding directory of isolated Me-Mnt layer. The second directory, Rep_ads_II has the same structure as Rep_Ads_I directory for Me=Mg, Ca, Sr, and Ba.In each directory are the main files for VASP calculations:input geometry data (POSCAR.norm file)optimized geometry  (CONTCAR.norm file)input parameters for VASP (INCAR file)k-points (KPOINT file)complete output files (OUTCAR.norm and vasprun.xml.norm files)POTCAR file with pseudopotentials are not provided due to copyright restrictions. Their type can be found in OUTCAR file or vasprun.xml file.

Funding: This work has been supported by German Research Foundation (Deutsche Forschungsgemeinschaft, DFG), grant number 443637168, BO5388/1–1 and Austrian Science Fund (Fonds zur Förderung der Wissenschaftlichen Forschung, FWF), grant number I 4876–N in the bilateral project ”Clay minerals as sorbents for hydrophobic organic chemicals – ClayHOC”.  The resultspresented have been achieved using the Vienna Scientific Cluster (VSC), project number 70544.

Terms of use: These data are provided "as is", without any warranty. This dataset is provided under the Creative Commons Attribution 4.0 International license.
DOI: 10.12763/azrdrm/lf5tkd
title: Monthly_temperature_190908.tif
DOI: 10.12763/azrdrm/phj0qj
title: Monthly_temperature_190101.tif
DOI: 10.12763/azrdrm/8hjrrz
title: Monthly_temperature_193408.tif
DOI: 10.12763/azrdrm/d2lvuq
title: Monthly_temperature_194401.tif
DOI: 10.12763/azrdrm/nhh62x
title: Monthly_temperature_192702.tif
DOI: 10.12763/azrdrm/0oww7q
title: Monthly_temperature_194603.tif
DOI: 10.12763/azrdrm/0lsuo6
title: Monthly_temperature_191009.tif
DOI: 10.12763/azrdrm/3w2smw
title: Monthly_temperature_190303.tif
DOI: 10.12763/azrdrm/6b5ogl
title: Monthly_temperature_193811.tif
DOI: 10.12763/azrdrm/huiiuo
title: Monthly_temperature_193805.tif
DOI: 10.12763/azrdrm/pbyjkr
title: Monthly_temperature_194808.tif
DOI: 10.12763/azrdrm/excyib
title: Monthly_temperature_193801.tif
DOI: 10.12763/azrdrm/hhbzxm
title: Monthly_temperature_190307.tif
DOI: 10.12763/azrdrm/joszne
title: Monthly_temperature_192504.tif
DOI: 10.12763/azrdrm/su52hi
title: Monthly_temperature_192510.tif
DOI: 10.12763/azrdrm/kq8et6
title: Monthly_temperature_194607.tif
DOI: 10.12763/azrdrm/2dnoqp
title: Monthly_temperature_190111.tif
DOI: 10.12763/azrdrm/w8cf3w
title: Monthly_temperature_192909.tif
DOI: 10.12763/azrdrm/lrc0hi
title: Monthly_temperature_192706.tif
DOI: 10.12763/azrdrm/mvjehl
title: Monthly_temperature_194411.tif
DOI: 10.12763/azrdrm/nfcuoh
title: Monthly_temperature_194405.tif
DOI: 10.12763/azrdrm/5a3a4u
title: Monthly_temperature_192712.tif
DOI: 10.12763/azrdrm/3rtiov
title: Monthly_temperature_190105.tif
DOI: 10.12763/azrdrm/dpbyqm
title: Monthly_temperature_194203.tif
DOI: 10.12763/azrdrm/osiqq8
title: Monthly_temperature_190703.tif
DOI: 10.12763/azrdrm/bql0rx
title: Monthly_temperature_191804.tif
DOI: 10.12763/azrdrm/hmr9g7
title: Monthly_temperature_191409.tif
DOI: 10.12763/azrdrm/fzjoog
title: Monthly_temperature_191810.tif
DOI: 10.12763/azrdrm/megsaf
title: Monthly_temperature_190501.tif
DOI: 10.12763/azrdrm/qf4kxj
title: Monthly_temperature_194001.tif
DOI: 10.12763/azrdrm/wwd0jj
title: Monthly_temperature_193008.tif
DOI: 10.12763/azrdrm/lsi3oj
title: Monthly_temperature_192302.tif
DOI: 10.12763/azrdrm/b0mvaf
title: Monthly_temperature_193009.tif
DOI: 10.12763/azrdrm/mp3g0v
title: Monthly_temperature_192303.tif
DOI: 10.12763/azrdrm/yiqxs0
title: Monthly_temperature_191811.tif
DOI: 10.12763/azrdrm/5wgvba
title: Monthly_temperature_192101.tif
DOI: 10.12763/azrdrm/qvjkr8
title: Monthly_temperature_191805.tif
DOI: 10.12763/azrdrm/l9tkr4
title: Monthly_temperature_191408.tif
DOI: 10.12763/azrdrm/3uzcl3
title: Monthly_temperature_190702.tif
DOI: 10.12763/azrdrm/upk3s0
title: Monthly_temperature_194202.tif
DOI: 10.12763/azrdrm/brtm10
title: Monthly_temperature_194404.tif
DOI: 10.12763/azrdrm/hzd32s
title: Monthly_temperature_190104.tif
DOI: 10.12763/azrdrm/sfzory
title: Monthly_temperature_192707.tif
DOI: 10.12763/azrdrm/xd91yf
title: Monthly_temperature_190110.tif
DOI: 10.12763/azrdrm/en9aqw
title: Monthly_temperature_194410.tif
DOI: 10.12763/azrdrm/amt6ev
title: Monthly_temperature_192511.tif
DOI: 10.12763/azrdrm/t5jwjr
title: Monthly_temperature_192908.tif
DOI: 10.12763/azrdrm/ctuzqr
title: Monthly_temperature_190306.tif
DOI: 10.12763/azrdrm/li0jeu
title: Monthly_temperature_194606.tif
DOI: 10.12763/azrdrm/ns08ew
title: Monthly_temperature_194612.tif
DOI: 10.12763/azrdrm/zzorhx
title: Monthly_temperature_190312.tif
DOI: 10.12763/azrdrm/yieml9
title: Monthly_temperature_194809.tif
DOI: 10.12763/azrdrm/zy91jt
title: Monthly_temperature_192505.tif
DOI: 10.12763/azrdrm/di8ksv
title: Monthly_temperature_193802.tif
DOI: 10.12763/azrdrm/dgapkv
title: Monthly_temperature_194604.tif
DOI: 10.12763/azrdrm/gk7njj
title: Monthly_temperature_190304.tif
DOI: 10.12763/azrdrm/3wq7z1
title: Monthly_temperature_192507.tif
DOI: 10.12763/azrdrm/bkqdqi
title: Monthly_temperature_194610.tif
DOI: 10.12763/azrdrm/xzprg8
title: Monthly_temperature_190310.tif
DOI: 10.12763/azrdrm/lfwmme
title: Monthly_temperature_192711.tif
DOI: 10.12763/azrdrm/vhxnch
title: Monthly_temperature_194406.tif
DOI: 10.12763/azrdrm/zjzzpl
title: Monthly_temperature_190106.tif
DOI: 10.12763/azrdrm/ylnt2p
title: Monthly_temperature_194412.tif
DOI: 10.12763/azrdrm/bqvjoe
title: Monthly_temperature_190112.tif
DOI: 10.12763/azrdrm/swng3f
title: Monthly_temperature_192103.tif
DOI: 10.12763/azrdrm/vdrctc
title: Monthly_temperature_192705.tif
DOI: 10.12763/azrdrm/f1yd76
title: Monthly_temperature_193209.tif
DOI: 10.12763/azrdrm/kwabec
title: Monthly_temperature_191807.tif
DOI: 10.12763/azrdrm/zazztw
title: Monthly_temperature_192301.tif
DOI: 10.12763/azrdrm/meongk
title: Monthly_temperature_194002.tif
DOI: 10.12763/azrdrm/sbgj1j
title: Monthly_temperature_191608.tif
DOI: 10.12763/azrdrm/pktnxh
title: Monthly_temperature_190502.tif
DOI: 10.12763/azrdrm/wcni15
title: Monthly_temperature_194003.tif
DOI: 10.12763/azrdrm/rehwep
title: Monthly_temperature_190503.tif
DOI: 10.12763/azrdrm/s2kjmk
title: Monthly_temperature_191609.tif
DOI: 10.12763/azrdrm/wvmuve
title: Monthly_temperature_191806.tif
DOI: 10.12763/azrdrm/ehyyef
title: Monthly_temperature_191812.tif
DOI: 10.12763/azrdrm/iekdr1
title: Monthly_temperature_190701.tif
DOI: 10.12763/azrdrm/elifjk
title: Monthly_temperature_193208.tif
DOI: 10.12763/azrdrm/y3icqh
title: Monthly_temperature_192102.tif
DOI: 10.12763/azrdrm/zk4wpm
title: Monthly_temperature_194201.tif
DOI: 10.12763/azrdrm/hxcupn
title: Monthly_temperature_192704.tif
DOI: 10.12763/azrdrm/vexiju
title: Monthly_temperature_190107.tif
DOI: 10.12763/azrdrm/wd6paq
title: Monthly_temperature_192710.tif
DOI: 10.12763/azrdrm/mirpnb
title: Monthly_temperature_194407.tif
DOI: 10.12763/azrdrm/ecfi2z
title: Monthly_temperature_192506.tif
DOI: 10.12763/azrdrm/epy1so
title: Monthly_temperature_190311.tif
DOI: 10.5281/zenodo.8186798
title: Video interview with transcript, married couple, Germany (VIW_08_GE_170922)

description: Husband I 1978* works as stockbroker with bitcoins

Husband II 1960*(?) furniture salesman for high quality products

wedding 2020 In Frankfurt/M

No religious ceremony and no religious affiliation was mentioned

Wedding album
DOI: 10.5281/zenodo.8186799
title: Video interview with transcript, married couple, Germany (VIW_08_GE_170922)

description: Husband I 1978* works as stockbroker with bitcoins

Husband II 1960*(?) furniture salesman for high quality products

wedding 2020 In Frankfurt/M

No religious ceremony and no religious affiliation was mentioned

Wedding album
DOI: 10.12763/azrdrm/4acg1u
title: Monthly_temperature_194611.tif
DOI: 10.12763/azrdrm/9fohvm
title: Monthly_temperature_194605.tif
DOI: 10.12763/azrdrm/1ud1w3
title: Monthly_temperature_192512.tif
DOI: 10.12763/azrdrm/u2sp6k
title: Monthly_temperature_190305.tif
DOI: 10.12763/azrdrm/cm01mm
title: Monthly_temperature_193803.tif
DOI: 10.12763/azrdrm/k4biby
title: Monthly_temperature_190404.tif
DOI: 10.12763/azrdrm/xxlnsj
title: Monthly_temperature_191901.tif
DOI: 10.12763/azrdrm/prcwfl
title: Monthly_temperature_194104.tif
DOI: 10.12763/azrdrm/h3igtj
title: Monthly_temperature_192207.tif
DOI: 10.12763/azrdrm/n8fkvr
title: Monthly_temperature_194110.tif
DOI: 10.12763/azrdrm/dohgox
title: Monthly_temperature_190410.tif
DOI: 10.12763/azrdrm/h1lhrp
title: Monthly_temperature_190809.tif
DOI: 10.12763/azrdrm/jrkqyv
title: Monthly_temperature_194306.tif
DOI: 10.12763/azrdrm/5kbcgy
title: Monthly_temperature_192011.tif
DOI: 10.12763/azrdrm/7ba3ok
title: Monthly_temperature_190606.tif
DOI: 10.12763/azrdrm/uixu3o
title: Monthly_temperature_190612.tif
DOI: 10.12763/azrdrm/9aeuop
title: Monthly_temperature_192005.tif
DOI: 10.12763/azrdrm/fhksrv
title: Monthly_temperature_194312.tif
DOI: 10.12763/azrdrm/hitnkt
title: Monthly_temperature_192603.tif
DOI: 10.12763/azrdrm/hrukza
title: Monthly_temperature_193509.tif
DOI: 10.12763/azrdrm/6mzctl
title: Monthly_temperature_193904.tif
DOI: 10.12763/azrdrm/ld7tfl
title: Monthly_temperature_193910.tif
DOI: 10.12763/azrdrm/yv8hkl
title: Monthly_temperature_192401.tif
DOI: 10.3886/e215384
title: Supplementary data for: Analytic Approaches to Measuring the Black-White Wealth Gap

description: Does the measurement of the racial wealth gap shift depending on the model, method, and data set used? We contrast the traditional mean Oaxaca-Blinder decomposition with the distributional Recentered Influence Function (RIF) methods. The untransformed, logarithm-transformed, and inverse hyperbolic sine-transformed versions in both Survey of Consumer Finances and Panel Study of Income Dynamics data sets exhibit similarities. The Oaxaca-Blinder (mean) decomposition highlights that receiving an inheritance explains a larger portion of the racial wealth gap than educational attainment. Conversely, the RIF method at the median suggests that educational attainment accounts for more of the wealth gap than inheritance receipt.
DOI: 10.12763/azrdrm/b0arnn
title: Monthly_temperature_191108.tif
DOI: 10.12763/azrdrm/yu7jio
title: Monthly_temperature_190202.tif
DOI: 10.12763/azrdrm/xtuddz
title: Monthly_temperature_194702.tif
DOI: 10.12763/azrdrm/cgq4xq
title: Monthly_temperature_190203.tif
DOI: 10.12763/azrdrm/dopl8j
title: Monthly_temperature_191109.tif
DOI: 10.12763/azrdrm/tgo6wd
title: Monthly_temperature_194703.tif
DOI: 10.12763/azrdrm/lwv3gm
title: Monthly_temperature_193911.tif
DOI: 10.12763/azrdrm/mp7uyj
title: Monthly_temperature_193905.tif
DOI: 10.12763/azrdrm/vggmzn
title: Monthly_temperature_194501.tif
DOI: 10.12763/azrdrm/xkji7u
title: Monthly_temperature_190001.tif
DOI: 10.12763/azrdrm/bfgan2
title: Monthly_temperature_193508.tif
DOI: 10.12763/azrdrm/hplnjd
title: Monthly_temperature_192602.tif
DOI: 10.12763/azrdrm/j6kvpi
title: Monthly_temperature_192004.tif
DOI: 10.12763/azrdrm/z27sex
title: Monthly_temperature_194307.tif
DOI: 10.12763/azrdrm/65nhig
title: Monthly_temperature_192010.tif
DOI: 10.12763/azrdrm/vkpssm
title: Monthly_temperature_190607.tif
DOI: 10.12763/azrdrm/l2deah
title: Monthly_temperature_190808.tif
DOI: 10.12763/azrdrm/hczex8
title: Monthly_temperature_190411.tif
DOI: 10.12763/azrdrm/la4e2s
title: Monthly_temperature_194111.tif
DOI: 10.12763/azrdrm/xxevf6
title: Monthly_temperature_192206.tif
DOI: 10.12763/azrdrm/nwzhwq
title: Monthly_temperature_192212.tif
DOI: 10.12763/azrdrm/gx0gch
title: Monthly_temperature_194105.tif
DOI: 10.12763/azrdrm/wnecyp
title: Monthly_temperature_190405.tif
DOI: 10.57841/casdc.0004965
title: 大豆昌平基地2022年植株光谱表型数据集
DOI: 10.12763/azrdrm/izutg7
title: Monthly_temperature_191902.tif
DOI: 10.12763/azrdrm/jgzi0o
title: Monthly_temperature_192204.tif
DOI: 10.12763/azrdrm/mxnnob
title: Monthly_temperature_194107.tif
DOI: 10.12763/azrdrm/2fn1xp
title: Monthly_temperature_190407.tif
DOI: 10.12763/azrdrm/abpmmg
title: Monthly_temperature_194311.tif
DOI: 10.12763/azrdrm/pxfhvh
title: Monthly_temperature_192210.tif
DOI: 10.12763/azrdrm/yqs2pj
title: Monthly_temperature_190611.tif
DOI: 10.12763/azrdrm/p8plpx
title: Monthly_temperature_192012.tif
DOI: 10.12763/azrdrm/t6bg7r
title: Monthly_temperature_192006.tif
DOI: 10.12763/azrdrm/csnmus
title: Monthly_temperature_190605.tif
DOI: 10.12763/azrdrm/hdwz8b
title: Monthly_temperature_194305.tif
DOI: 10.12763/azrdrm/qiag8g
title: Monthly_temperature_190003.tif
DOI: 10.12763/azrdrm/mtk9oz
title: Monthly_temperature_194503.tif
DOI: 10.12763/azrdrm/7e9hl5
title: Monthly_temperature_191309.tif
DOI: 10.12763/azrdrm/rk64up
title: Monthly_temperature_193907.tif
DOI: 10.12763/azrdrm/ywzh4b
title: Monthly_temperature_194701.tif
DOI: 10.12763/azrdrm/6ctevv
title: Monthly_temperature_190201.tif
DOI: 10.12763/azrdrm/4g5pls
title: Monthly_temperature_193708.tif
DOI: 10.12763/azrdrm/p5gagj
title: Monthly_temperature_192402.tif
DOI: 10.12763/azrdrm/yemedx
title: Monthly_temperature_192403.tif
DOI: 10.6084/m9.figshare.28196300.v1
title: Figure 4b_Raw_data

description: Characterizing the regulatory diversity of E.coli TFs across position reveals rules for proximal promoter regulation
DOI: 10.12763/azrdrm/pet3ln
title: Monthly_temperature_193906.tif
DOI: 10.12763/azrdrm/qjm7j1
title: Monthly_temperature_193709.tif
DOI: 10.6084/m9.figshare.28196300
title: Figure 4b_Raw_data

description: Characterizing the regulatory diversity of E.coli TFs across position reveals rules for proximal promoter regulation
DOI: 10.12763/azrdrm/5b4j5f
title: Monthly_temperature_193912.tif
DOI: 10.12763/azrdrm/cjga7k
title: Monthly_temperature_192601.tif
DOI: 10.12763/azrdrm/dzyopn
title: Monthly_temperature_191308.tif
DOI: 10.12763/azrdrm/8zj4sw
title: Monthly_temperature_190002.tif
DOI: 10.12763/azrdrm/bf0nup
title: Monthly_temperature_194502.tif
DOI: 10.12763/azrdrm/eqnivh
title: Monthly_temperature_190604.tif
DOI: 10.12763/azrdrm/mqujxk
title: Monthly_temperature_194304.tif
DOI: 10.12763/azrdrm/ina6mh
title: Monthly_temperature_194310.tif
DOI: 10.12763/azrdrm/bpjcm8
title: Monthly_temperature_192007.tif
DOI: 10.12763/azrdrm/oo6ezk
title: Monthly_temperature_190610.tif
DOI: 10.12763/azrdrm/genpsd
title: Monthly_temperature_194106.tif
DOI: 10.12763/azrdrm/qqhs3u
title: Monthly_temperature_192211.tif
DOI: 10.12763/azrdrm/yzd5en
title: Monthly_temperature_190406.tif
DOI: 10.12763/azrdrm/9drfoz
title: Monthly_temperature_190412.tif
DOI: 10.12763/azrdrm/mjh2c6
title: Monthly_temperature_192205.tif
DOI: 10.12763/azrdrm/xqcdvt
title: Monthly_temperature_194112.tif
DOI: 10.12763/azrdrm/hfqozh
title: Monthly_temperature_191903.tif
DOI: 10.12763/azrdrm/fsjugb
title: Monthly_temperature_191907.tif
DOI: 10.12763/azrdrm/u8msay
title: Monthly_temperature_192201.tif
DOI: 10.12763/azrdrm/vidc9u
title: Monthly_temperature_191708.tif
DOI: 10.12763/azrdrm/6h1axg
title: Monthly_temperature_190402.tif
DOI: 10.12763/azrdrm/gxcrg7
title: Monthly_temperature_194102.tif
DOI: 10.12763/azrdrm/jmgbcb
title: Monthly_temperature_192003.tif
DOI: 10.12763/azrdrm/3hbwjp
title: Monthly_temperature_194506.tif
DOI: 10.12763/azrdrm/jz9ob1
title: Monthly_temperature_193309.tif
DOI: 10.12763/azrdrm/twah49
title: Monthly_temperature_192611.tif
DOI: 10.12763/azrdrm/nvep9z
title: Monthly_temperature_190006.tif
DOI: 10.12763/azrdrm/fmamzt
title: Monthly_temperature_190012.tif
DOI: 10.12763/azrdrm/nqaewz
title: Monthly_temperature_192605.tif
DOI: 10.12763/azrdrm/v1bjuv
title: Monthly_temperature_194512.tif
DOI: 10.12763/azrdrm/ssulin
title: Monthly_temperature_190204.tif
DOI: 10.12763/azrdrm/yhtb8s
title: Monthly_temperature_193902.tif
DOI: 10.12763/azrdrm/priuak
title: Monthly_temperature_194704.tif
DOI: 10.12763/azrdrm/04f1yl
title: Monthly_temperature_192407.tif
DOI: 10.12763/azrdrm/q6ew8e
title: Monthly_temperature_194710.tif
DOI: 10.12763/azrdrm/tmmdyp
title: Monthly_temperature_190210.tif
DOI: 10.12763/azrdrm/avvohv
title: Monthly_temperature_190211.tif
DOI: 10.12763/azrdrm/b6sxpx
title: Monthly_temperature_194711.tif
DOI: 10.12763/azrdrm/0fo8xu
title: Monthly_temperature_192406.tif
DOI: 10.12763/azrdrm/lgxo3i
title: Monthly_temperature_192412.tif
DOI: 10.12763/azrdrm/cv8wja
title: Monthly_temperature_190205.tif
DOI: 10.12763/azrdrm/ft9vb8
title: Monthly_temperature_194705.tif
DOI: 10.12763/azrdrm/2u7myu
title: Monthly_temperature_193903.tif
DOI: 10.12763/azrdrm/cekyir
title: Monthly_temperature_192604.tif
DOI: 10.12763/azrdrm/wdggek
title: Monthly_temperature_194507.tif
DOI: 10.12763/azrdrm/gkxta1
title: Monthly_temperature_190007.tif
DOI: 10.12763/azrdrm/op9umi
title: Monthly_temperature_192610.tif
DOI: 10.12763/azrdrm/bndif0
title: Monthly_temperature_194301.tif
DOI: 10.12763/azrdrm/1ccmay
title: Monthly_temperature_190601.tif
DOI: 10.12763/azrdrm/xtnvpw
title: Monthly_temperature_193308.tif
DOI: 10.12763/azrdrm/zqkygd
title: Monthly_temperature_192002.tif
DOI: 10.12763/azrdrm/42b3lp
title: Monthly_temperature_190403.tif
DOI: 10.12763/azrdrm/ukoyii
title: Monthly_temperature_194103.tif
DOI: 10.12763/azrdrm/haxdqd
title: Monthly_temperature_191709.tif
DOI: 10.12763/azrdrm/3kwyku
title: Monthly_temperature_191906.tif
DOI: 10.12763/azrdrm/suo5h1
title: Monthly_temperature_191912.tif
DOI: 10.12763/azrdrm/u5a0sf
title: Monthly_temperature_191904.tif
DOI: 10.12763/azrdrm/wrnv7s
title: Monthly_temperature_191910.tif
DOI: 10.12763/azrdrm/syams5
title: Monthly_temperature_190401.tif
DOI: 10.12763/azrdrm/yepunt
title: Monthly_temperature_194101.tif
DOI: 10.12763/azrdrm/xh2xiu
title: Monthly_temperature_193108.tif
DOI: 10.12763/azrdrm/yg4aos
title: Monthly_temperature_192202.tif
DOI: 10.12763/azrdrm/2dqkcp
title: Monthly_temperature_194303.tif
DOI: 10.12763/azrdrm/lz5niq
title: Monthly_temperature_190603.tif
DOI: 10.12763/azrdrm/xx4udw
title: Monthly_temperature_191509.tif
DOI: 10.5281/zenodo.14640578
title: Dataset for article: Theoretical study on adsorption of halogenated benzenes on montmorillonites modified with M(I)/M(II) cations

description: This repository contains data obtained from the first principle DFT calculations at the PBE-D3 DFT levelby the program VASP  for the research article

Title: "Theoretical study on adsorption of halogenated benzenes on montmorillonites modified with M(I)/M(II) cations"

in "Journal of Computational Chemistry"

Authors: Daniel Tunega,  Martin H. Gerzabek, and Leonard Böhm

Please cite that article when using this dataset.The systems are models of Me-montmorillonite layers (Me = Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba)interacting with five halogenated benzenes (HBs): C6F6, C6Cl6, C6Br6, C6Cl3F3, C6Cl3Br3Calculated are interaction energies of optimized geometries of HBs...Me-Mnt complexes.Dateset contains also tables with calculated adsorption energies and main geometrical parameters.

The structure of dataset is following:Rep_Ads_I directory contains directories for each HBs molecule,and for complexes of HBs with Li-Mnt to Rb-Mnt. Each directory of complexes containcorresponding directory of isolated Me-Mnt layer.The second directory, Rep_ads_II has the same structure as Rep_Ads_I directoryfor Me=Mg, Ca, Sr, and Ba.In each directory are the main files for VASP calculations:input geometry data (POSCAR.norm file)optimized geometry  (CONTCAR.norm file)input parameters for VASP (INCAR file)k-points (KPOINT file)complete output files (OUTCAR.norm and vasprun.xml.norm files)POTCAR file with pseudopotentials are not provided due to copyright rights.Their type can be found in OUTCAR or vasprun.xml file
DOI: 10.5281/zenodo.14640579
title: Dataset for article: Theoretical study on adsorption of halogenated benzenes on montmorillonites modified with M(I)/M(II) cations

description: This repository contains data obtained from the first principle DFT calculations at the PBE-D3 DFT levelby the program VASP  for the research article

Title: "Theoretical study on adsorption of halogenated benzenes on montmorillonites modified with M(I)/M(II) cations"

in "Journal of Computational Chemistry"

Authors: Daniel Tunega,  Martin H. Gerzabek, and Leonard Böhm

Please cite that article when using this dataset.The systems are models of Me-montmorillonite layers (Me = Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba)interacting with five halogenated benzenes (HBs): C6F6, C6Cl6, C6Br6, C6Cl3F3, C6Cl3Br3Calculated are interaction energies of optimized geometries of HBs...Me-Mnt complexes.Dateset contains also tables with calculated adsorption energies and main geometrical parameters.

The structure of dataset is following:Rep_Ads_I directory contains directories for each HBs molecule,and for complexes of HBs with Li-Mnt to Rb-Mnt. Each directory of complexes containcorresponding directory of isolated Me-Mnt layer.The second directory, Rep_ads_II has the same structure as Rep_Ads_I directoryfor Me=Mg, Ca, Sr, and Ba.In each directory are the main files for VASP calculations:input geometry data (POSCAR.norm file)optimized geometry  (CONTCAR.norm file)input parameters for VASP (INCAR file)k-points (KPOINT file)complete output files (OUTCAR.norm and vasprun.xml.norm files)POTCAR file with pseudopotentials are not provided due to copyright rights.Their type can be found in OUTCAR or vasprun.xml file
DOI: 10.12763/azrdrm/ve6tul
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