cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.7910/dvn/zaz7q1/z5244x
title: DFT_TS_NBO.39

description: DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point energy data (NLMO).
DOI: 10.7910/dvn/2ptjjv/av26ny
title: Replication02_InvalidVote.R

description: :unav
DOI: 10.7910/dvn/2ptjjv/fx9vuk
title: Replication03_Interaction.R

description: :unav
DOI: 10.7910/dvn/2ptjjv/haqktk
title: Replication04_Appendix.R
DOI: 10.7910/dvn/2ptjjv/uddvgt
title: Replication04_Appendix_Log.txt

description: :unav
DOI: 10.7910/dvn/2ptjjv/xvmp9e
title: Replication03_Interaction_Log.txt

description: :unav
DOI: 10.7910/dvn/c9issx/4rfcvy
title: H2O2-DZ-F12-STATIC-g4n10-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/7g1pjw
title: H2O2-DZ-F12-STATIC-g32x16x8n2-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/alk3jh
title: H2O2-DZ-F12-STATIC-g32x16x8n2-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/ana1fv
title: H2O2-DZ-F12-STATIC-g32x16x8n2-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/mhatij
title: H2O2-DZ-F12-STATIC-g4n10-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/zaz7q1/1rnunf
title: DIENE_NBO.31

description: Danishefsky's diene HF 6-31G(d) NBO output data.
DOI: 10.7910/dvn/zaz7q1/4zzb0r
title: DIENE_HF.txt

description: Danishefsky's diene Hartree-Fock 6-31G(d) equilibrium geometry data.
DOI: 10.7910/dvn/zaz7q1/efykj5
title: DIENE_MP2_E.txt

description: Danishefsky's diene HF 6-31G(d) energy data (+ MP2 post SCF energy data).
DOI: 10.7910/dvn/zaz7q1/g4boyp
title: DIENE_NBO.37

description: Danishefsky's diene HF 6-31G(d) NBO output data (NBO).
DOI: 10.7910/dvn/zaz7q1/vgaeqd
title: DIENE_NBO.40

description: Danishefsky's diene HF 6-31G(d) NBO output data (MO).
DOI: 10.7910/dvn/2ptjjv/1ohqir
title: StanFits_SMDPComplexity.RData

description: :unav
DOI: 10.7910/dvn/2ptjjv/8vl3k1
title: StanFits_SNTVComplexity.RData

description: :unav
DOI: 10.7910/dvn/2ptjjv/at4j8i
title: StanFits_InvalidVote.RData

description: :unav
DOI: 10.7910/dvn/2ptjjv/ingwil
title: StanFits_Interaction.RData

description: :unav
DOI: 10.7910/dvn/2ptjjv/qb06mt
title: StanFits_SNTVDifficulty.RData

description: :unav
DOI: 10.7910/dvn/c9issx/928vht
title: H2O2-DZ-F12-STATIC-g4n10-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/bzdvvk
title: H2O2-DZ-F12-STATIC-g4n10-1M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/iencl1
title: H2O2-DZ-F12-STATIC-g4n10-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/uwl98e
title: H2O2-DZ-F12-STATIC-g4n10-1M_PES-DZERO.xyz
DOI: 10.7910/dvn/tone1d/1u78yd
title: data.tab

description: :unav
DOI: 10.7910/dvn/tone1d/duny0j
title: abs4_merge_party.tab

description: :unav
DOI: 10.7910/dvn/tone1d/ffzgvu
title: Fig.tab

description: :unav
DOI: 10.7910/dvn/tone1d/gxwhs1
title: abs3_merge_party.tab

description: :unav
DOI: 10.7910/dvn/zaz7q1/3silim
title: ENDO_CYCLOADDUCT.txt

description: Attempt to locate the cycloadduct equilibrium geometry (energy minimum). HF 6-31G(d) output data.
DOI: 10.7910/dvn/zaz7q1/l4adtj
title: HF_IRC2.31

description: Pre-HF 6-31G(d) transition state NBO energy data. One step before the TS along the IRC (to reactants).
DOI: 10.7910/dvn/zaz7q1/lpoeww
title: DIENE_NBO.46

description: Danishefsky's diene HF 6-31G(d) NBO output data.
DOI: 10.7910/dvn/zaz7q1/scl9sa
title: HF_attractors.pdb

description: ELF attractors (data) for HF 6-31G(d) transition state geometry.
DOI: 10.7910/dvn/c9issx/dkgi1w
title: H2O2-DZ-F12-STATIC-g4n10-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/dky74k
title: H2O2-DZ-F12-STATIC-g4n10-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/o3ln2u
title: H2O2-DZ-F12-STATIC-g4n10-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/ol08oc
title: H2O2-DZ-F12-STATIC-g4n10-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/s6wy6b
title: H2O2-DZ-F12-STATIC-g4n10-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/tone1d/amdb3z
title: replicate4_figures.R

description: :unav
DOI: 10.7910/dvn/tone1d/huwbmm
title: Readme.txt

description: :unav
DOI: 10.7910/dvn/tone1d/ybgmxj
title: replicate2_prepare_figures.do

description: :unav
DOI: 10.7910/dvn/tone1d/ybhydk
title: replicate3_mediation.R

description: :unav
DOI: 10.7910/dvn/tone1d/ziwnli
title: replicate1_tables.do
DOI: 10.7910/dvn/zaz7q1/a54ojh
title: HF_IRC2.39

description: Pre-HF 6-31G(d) transition state NBO energy data (NLMO). One step before the TS along the IRC (to reactants).
DOI: 10.7910/dvn/zaz7q1/eo4alb
title: HF_IRC2.37

description: Pre-HF 6-31G(d) transition state NBO energy data (NBO). One step before the TS along the IRC (to reactants).
DOI: 10.7910/dvn/zaz7q1/lzqnou
title: HF_IRC2.40

description: Pre-HF 6-31G(d) transition state NBO energy data (MO). One step before the TS along the IRC (to reactants).
DOI: 10.7910/dvn/zaz7q1/qcjqz8
title: IRC_TO_PRODUCT.txt

description: IRC to product. HF 6-31G(d) output data.
DOI: 10.7910/dvn/zaz7q1/xqxafo
title: HF_IRC2.46

description: Pre-HF 6-31G(d) transition state NBO energy data. One step before the TS along the IRC (to reactants).
DOI: 10.7910/dvn/zaz7q1/zlg7cd
title: IRC.gif

description: IRC from reactants to product via TS. HF 6-31G(d). Animated GIF.
DOI: 10.34740/kaggle/dsv/9689354
title: Social Media Use (According to Location)
DOI: 10.7910/dvn/ahiwqa/92dsus
title: swarming_autumn_swarming_site_250917b.mp4

description: Exemplary video of swarming M. nattereri at an autumn swarming site.
DOI: 10.7910/dvn/ahiwqa/esbwth
title: Schmidbauer_Denzinger_call_type_data.tab

description: Raw data of the measured call parameters for each common call type and echolocation calls.
DOI: 10.7910/dvn/ahiwqa/oijkoj
title: swarming_maternity_roost_210717.mp4

description: Exemplary video of swarming M. nattereri at a maternity roost.
DOI: 10.7910/dvn/ahiwqa/vpxeoh
title: swarming_autumn_swarming_site_250917a.mp4

description: Exemplary video of swarming M. nattereri at an autumn swarming site.
DOI: 10.7910/dvn/ahiwqa/z3fstk
title: swarming_maternity_roost_240717.mp4

description: Exemplary video of swarming M. nattereri at a maternity roost.
DOI: 10.7910/dvn/c9issx/aim0sw
title: H2O2-DZ-F12-STATIC-g4n2-1M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/mrjv17
title: H2O2-DZ-F12-STATIC-g4n10-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/ocuhyz
title: H2O2-DZ-F12-STATIC-g4n2-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/pdxsjh
title: H2O2-DZ-F12-STATIC-g4n2-1M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/xiqhqq
title: H2O2-DZ-F12-STATIC-g4n2-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/zaz7q1/cx3s6j
title: NAPHTH_DFT_FREQ.txt

description: Naphthazarin DFT B3LYP 6-31G(d,p) frequency analysis and energy data.
DOI: 10.7910/dvn/zaz7q1/o0kbf1
title: JMiller_Publication.pdf

description: Discussion, theoretical chemistry and experimental (laboratory experiments from PhD thesis).
DOI: 10.7910/dvn/zaz7q1/rgefaf
title: IRC_TO_REACTANTS.txt

description: IRC to reactants. HF 6-31G(d) output data.
DOI: 10.7910/dvn/zaz7q1/rnzivb
title: JMiller_Publication.docx

description: Discussion, theoretical chemistry and experimental (laboratory experiments from PhD thesis).
DOI: 10.7910/dvn/zaz7q1/whtosk
title: NAPHTH_DFT_C2V.txt

description: DFT B3LYP 6-31G(d,p) naphthazarin geometry. CV2 point group symmetry.
DOI: 10.7910/dvn/ahiwqa/2r0zds
title: swarming_maternity_roost_290717.mp4

description: Exemplary video of swarming M. nattereri at a maternity roost.
DOI: 10.7910/dvn/c9issx/18s2rf
title: H2O2-DZ-F12-STATIC-g4n2-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/xtedyu
title: H2O2-DZ-F12-STATIC-g4n2-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/xxztqf
title: H2O2-DZ-F12-STATIC-g4n2-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/z4coac
title: H2O2-DZ-F12-STATIC-g4n2-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/zaz7q1/bxysbz
title: NAPHTH_HF_C2V.txt

description: HF 6-31G(d) naphthazarin geometry. CV2 point group symmetry.
DOI: 10.7910/dvn/zaz7q1/dtwfbp
title: NAPHTH_DFT.txt

description: Naphthazarin DFT B3LYP 6-31G(d,p) equilibrium geometry data.
DOI: 10.7910/dvn/zaz7q1/hyddji
title: NAPHTH_HF_MP2.txt

description: HF 6-31G(d) naphthazarin geometry (+ post Hartree-Fock SCF MP2 electron correlation) data. CV2 point group symmetry.
DOI: 10.7910/dvn/zaz7q1/kjhfq6
title: NAPHTH_DFT_PCM.txt

description: DFT B3LYP 6-31G(d,p) naphthazarin geometry. PCM single-point energy data. CV2 point group symmetry.
DOI: 10.7910/dvn/zaz7q1/mkb31w
title: NAPHTH_HF_FREQ.txt

description: Naphthazarin HF 6-31G(d) frequency analysis and energy data.
DOI: 10.7910/dvn/zaz7q1/mqlsps
title: NAPHTH_HF.txt

description: Naphthazarin Hartree-Fock 6-31G(d) equilibrium geometry data.
DOI: 10.7910/dvn/zaz7q1/xacqg3
title: NAPHTH_HF_PCM.txt

description: HF 6-31G(d) naphthazarin geometry. PCM single-point energy data. CV2 point group symmetry.
DOI: 10.7910/dvn/c9issx/0ywryb
title: H2O2-DZ-F12-STATIC-g4n2-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/acxzvz
title: H2O2-DZ-F12-STATIC-g4n2-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/prlecv
title: H2O2-DZ-F12-STATIC-g4n2-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/vbuyik
title: H2O2-DZ-F12-STATIC-g4n2-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/vzpjnf
title: H2O2-DZ-F12-STATIC-g8n10-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/muddih/2s5pl5
title: quitting-globalization-readme.txt
DOI: 10.7910/dvn/muddih/gsskas
title: quitting-globalization-log.txt
DOI: 10.7910/dvn/muddih/j87flf
title: quitting-globalization.R
DOI: 10.7910/dvn/muddih/qiszfo
title: quitting-globalization.tab
DOI: 10.7910/dvn/muddih/unjtch
title: rhodium.csv
DOI: 10.7910/dvn/zaz7q1/jvqk6r
title: NAPHTH_MP2_E.txt

description: Naphthazarin HF 6-31G(d) energy data (and post SCF MP2 electron correlation energy).
DOI: 10.7910/dvn/zaz7q1/kfwvmz
title: NAPHTH_NBO.40

description: Naphthazarin HF 6-31G(d) energy NBO output data (MO).
DOI: 10.7910/dvn/zaz7q1/lyd8qr
title: NAPHTH_NBO.31

description: Naphthazarin HF 6-31G(d) energy NBO output data.
DOI: 10.7910/dvn/zaz7q1/mfuzn1
title: NAPHTH_NBO.37

description: Naphthazarin HF 6-31G(d) energy NBO output data (NBO).
DOI: 10.7910/dvn/zaz7q1/xhicvl
title: NAPHTH_NBO.46

description: Naphthazarin HF 6-31G(d) energy NBO output data.
DOI: 10.7910/dvn/c9issx/3wsbox
title: H2O2-DZ-F12-STATIC-g8n10-1M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/ib8mzf
title: H2O2-DZ-F12-STATIC-g8n10-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/mbfkhu
title: H2O2-DZ-F12-STATIC-g8n10-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/zryyzn
title: H2O2-DZ-F12-STATIC-g8n10-1M_PES-MP2.xyz
DOI: 10.7910/dvn/zaz7q1/7pyv12
title: NBO.39

description: Ab initio (HF 6-31G(d)) transition state NBO output data (NLMO).
DOI: 10.7910/dvn/zaz7q1/gibawp
title: NBO.40

description: Ab initio (HF 6-31G(d)) transition state NBO output data (MO).
DOI: 10.7910/dvn/zaz7q1/kpaeh8
title: NAP_PCM.txt

description: DFT B3LYP 6-31G(d,p) naphthazarin energy minimum. PCM energy data.
DOI: 10.7910/dvn/zaz7q1/niwtde
title: NBO.31

description: Ab initio (HF 6-31G(d)) transition state NBO output data.
DOI: 10.7910/dvn/zaz7q1/oyu5ny
title: NBO.46

description: Ab initio (HF 6-31G(d)) transition state NBO output data.
DOI: 10.7910/dvn/zaz7q1/zc47ti
title: NBO.37

description: Ab initio (HF 6-31G(d)) transition state NBO output data (NBO).
DOI: 10.7910/dvn/bibvsc/beisw5
title: socio-economic data Attica municipalities_processed.tab

description: Socio-economic-clusters-Attica-Municipalities
DOI: 10.7910/dvn/c9issx/2iyf7n
title: H2O2-DZ-F12-STATIC-g8n10-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/2lfobz
title: H2O2-DZ-F12-STATIC-g8n10-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/35f0sh
title: H2O2-DZ-F12-STATIC-g8n10-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/i43zcb
title: H2O2-DZ-F12-STATIC-g8n10-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/ug2kej
title: H2O2-DZ-F12-STATIC-g8n10-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/zaz7q1/629pxg
title: PCM.txt

description: HF 6-31G(d) transition state geometry. PCM single-point energy data.
DOI: 10.7910/dvn/zaz7q1/9iim9a
title: PM3_CYCLOADDUCT.txt

description: Endo-cycloadduct from the reaction of naphthazarin with Danishefsky's diene. Semi-empirical PM3 equilibrium geometry energy and frequency analysis data.
DOI: 10.7910/dvn/zaz7q1/fbzgnf
title: PRE_HF_TS_NBO.jpg

description: Selected pre HF 6-31G(d) transition state NBOs. One step before the TS along the IRC.
DOI: 10.7910/dvn/zaz7q1/phz61c
title: PRE_TS.xyz

description: Pre-HF 6-31G(d) transition state geometry co-ordinates. One step before the TS along the IRC (to reactants).
DOI: 10.7910/dvn/zaz7q1/ssjtku
title: PRE_TS_NBO.txt

description: Pre-HF 6-31G(d) transition state NBO energy data. One step before the TS along the IRC (to reactants).
DOI: 10.7910/dvn/zaz7q1/zvlxrz
title: NO_EXO_TS.txt

description: Failed attempt to reach any theoretical exo-cycloadduct HF 6-31G(d) transition state geometry. Data output.
DOI: 10.7910/dvn/c9issx/aljvdr
title: H2O2-DZ-F12-STATIC-g8n2-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/ligskf
title: H2O2-DZ-F12-STATIC-g8n10-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/nqnnhy
title: H2O2-DZ-F12-STATIC-g8n10-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/t5hlhk
title: H2O2-DZ-F12-STATIC-g8n2-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/u6dacr
title: H2O2-DZ-F12-STATIC-g8n2-1M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/8aivif
title: H2O2-DZ-F12-STATIC-g8n2-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/ubnvsa
title: H2O2-DZ-F12-STATIC-g8n2-1M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/vv0u2h
title: H2O2-DZ-F12-STATIC-g8n2-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/vx8gn6
title: H2O2-DZ-F12-STATIC-g8n2-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/txftkv/0hzb7s
title: MembersDD.rds

description: rds
DOI: 10.7910/dvn/txftkv/fw11ww
title: DailyAffiliations.rds

description: rds
DOI: 10.7910/dvn/txftkv/nlpuqr
title: 02_Appendix.R

description: :unav
DOI: 10.7910/dvn/txftkv/qxbp2n
title: 01_Main_Analysis.R

description: :unav
DOI: 10.7910/dvn/zaz7q1/dkrttt
title: TMS_DIENE.39

description: TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data (NLMO).
DOI: 10.7910/dvn/zaz7q1/j3jvze
title: TMS_DIENE.40

description: TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data (MO).
DOI: 10.7910/dvn/zaz7q1/jjdeim
title: TMS-Cycloadduct.txt

description: Cycloadduct MM geometry and DFT 6-31G(d,p) energy data.
DOI: 10.7910/dvn/zaz7q1/jpnxzd
title: TMS_DIENE.37

description: TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data (NBO).
DOI: 10.7910/dvn/zaz7q1/oijaaq
title: TMS_DIENE.46

description: TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data.
DOI: 10.7910/dvn/zaz7q1/xhmss8
title: TMS_DIENE.31

description: TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data.
DOI: 10.7910/dvn/c9issx/67xtvk
title: H2O2-DZ-F12-STATIC-g8n2-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/gbi41d
title: H2O2-DZ-F12-STATIC-g8n2-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/gukuhy
title: H2O2-DZ-F12-STATIC-g8n2-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/ixhrsg
title: H2O2-DZ-F12-STATIC-g8n2-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/jpvhsd
title: H2O2-DZ-F12-STATIC-g8x4n10-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/r1u011
title: H2O2-DZ-F12-STATIC-g8n2-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/txftkv/jomtuq
title: Readme.pdf

description: README
DOI: 10.7910/dvn/txftkv/nhopcj
title: MembersRDextended.rds

description: rds
DOI: 10.7910/dvn/txftkv/pjot3e
title: PSDBcandidates.rds

description: rds
DOI: 10.7910/dvn/txftkv/yr9ggy
title: PartyData.rds

description: rds
DOI: 10.7910/dvn/txftkv/zm6jev
title: MembersRD.rds

description: rds
DOI: 10.7910/dvn/zaz7q1/0gp6ma
title: TMS_DIENE.jpg

description: TMS diene DFT B3LYP 6-31G(d) equilibrium geometry (image).
DOI: 10.7910/dvn/zaz7q1/9l2fsu
title: TMS_DIENE.txt

description: TMS diene DFT B3LYP 6-31G(d) energy output data.
DOI: 10.7910/dvn/zaz7q1/guwllw
title: TMS_HF_PCM.txt

description: HF 6-31G(d) Danishefsky's diene geometry. PCM single-point energy data.
DOI: 10.7910/dvn/zaz7q1/uvnbtr
title: TMS_DIENE.xyz

description: TMS diene DFT B3LYP 6-31G(d) equilibrium geometry coordinate data.
DOI: 10.7910/dvn/zaz7q1/vip9gl
title: TS_DFT_NBO.txt

description: DFT B3LYP 6-31G(d,p) transition state (saddle point on PES) NBO output data.
DOI: 10.7910/dvn/zaz7q1/zelsuk
title: TS_DFT.txt

description: DFT B3LYP 6-31G(d,p) transition state (saddle point on PES) output data.
DOI: 10.7910/dvn/c9issx/5sjnrf
title: H2O2-DZ-F12-STATIC-g8x4n10-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/816vrb
title: H2O2-DZ-F12-STATIC-g8x4n10-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/fyaln3
title: H2O2-DZ-F12-STATIC-g8x4n2-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/it53ce
title: H2O2-DZ-F12-STATIC-g8x4n10-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/qmxqsp
title: H2O2-DZ-F12-STATIC-g8x4n2-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/cdaozv/mirduy
title: HumanScelera_Data.xls

description: :unav
DOI: 10.7910/dvn/zaz7q1/i1hyuy
title: TS_MP2_NBO.txt

description: HF 6-31G(d) transition state NBO energy (and post Hartree-Fock SCF MP2 electron correlation energy) data.
DOI: 10.7910/dvn/zaz7q1/qepndw
title: TS_DFT.xyz

description: DFT B3LYP 6-31G(d,p) transition state (saddle point on PES) geometry co-ordinates.
DOI: 10.7910/dvn/zaz7q1/v1fdzc
title: TS_HF.xyz

description: HF 6-31G(d) transition state geometry co-ordinates.
DOI: 10.7910/dvn/zaz7q1/zfgo0b
title: TS_HF.txt

description: HF 6-31G(d) transition state energy and frequency analysis data.
DOI: 10.7910/dvn/c9issx/2fdc2r
title: H2O2-DZ-F12-STATIC-g8x4x2n10-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/lchelm
title: H2O2-DZ-F12-STATIC-g8x4n2-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/qq0twh
title: H2O2-DZ-F12-STATIC-g8x4x2n10-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/trvfii
title: H2O2-DZ-F12-STATIC-g8x4x2n10-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/uutuyl
title: H2O2-DZ-F12-STATIC-g8x4n2-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/0wmst0
title: H2O2-DZ-F12-STATIC-g8x4x2n2-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/hjkl1i
title: H2O2-DZ-F12-STATIC-g8x4x2n2-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/iywfs9
title: H2O2-DZ-F12-STATIC-g8x4x2n2-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/syi6ro
title: H2O2-DZ-F12-STATIC-g8x4x2n10-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/um753i
title: H2O2-DZ-F12-STATIC-g8x4x2n2-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/4jbjah
title: H2S2-DZ-F12-ADGA-DEFAULT-1M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/b4cxoe
title: H2S2-DZ-F12-ADGA-DEFAULT-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/ecmsrh
title: H2S2-DZ-F12-ADGA-DEFAULT-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/scphan
title: H2S2-DZ-F12-ADGA-DEFAULT-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/v2gaar
title: H2S2-DZ-F12-ADGA-DEFAULT-1M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/kyxyxp
title: H2S2-DZ-F12-ADGA-DEFAULT-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/lfl43g
title: H2S2-DZ-F12-ADGA-DEFAULT-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/mbij6t
title: H2S2-DZ-F12-ADGA-DEFAULT-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/qvoyvt
title: H2S2-DZ-F12-ADGA-DEFAULT-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/5htroa
title: H2S2-DZ-F12-ADGA-DEFAULT-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/80ghep
title: H2S2-DZ-F12-STATIC-g16n10-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/k7wyrh
title: H2S2-DZ-F12-ADGA-DEFAULT-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/m2mo8n
title: H2S2-DZ-F12-ADGA-DEFAULT-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/yowtgk
title: H2S2-DZ-F12-STATIC-g16n10-2M_PES-DMP2F12F12.xyz
DOI: 10.18150/8esuot
title: Caffeine-stabilized rhenium nanoparticles and their catalytic activities

description: The collection contains set of data related to the synthesis and identification of rhenium nanoparticles. The nanomaterials were synthesized with the aid of caffeine, pure as well as derived from Coffe beans and Coffee grounds.The aim of the work is to evaluate the suitability of the synthetic protocol for obtaining new nanocatalysts for the catalytic hydrogenation of 4-nitrophenol.The collection is a part of publication: Kuś, A.; Leśniewicz, A.; Dzimitrowicz, A.; Pohl, P.; Cyganowski, P. Waste-Derived Caffeine for Green Synthesis of Rhenium Nanoparticles with Enhanced Catalytic Activity in the Hydrogenation of 4-Nitrophenol. Int. J. Mol. Sci. 2024, 25, 11319.
DOI: 10.7910/dvn/c9issx/4cwfac
title: H2S2-DZ-F12-STATIC-g16n10-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/9wibgo
title: H2S2-DZ-F12-STATIC-g16n10-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/bnyjkw
title: H2S2-DZ-F12-STATIC-g16n10-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/hpyesy
title: H2S2-DZ-F12-STATIC-g16n10-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/ngfzr2
title: H2S2-DZ-F12-STATIC-g16n10-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/8zmwkt
title: H2S2-DZ-F12-STATIC-g16n-1M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/lcukpf
title: H2S2-DZ-F12-STATIC-g16n10-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/nmpknw
title: H2S2-DZ-F12-STATIC-g16n-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/tbymgc
title: H2S2-DZ-F12-STATIC-g16n-1M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/yrrmzc
title: H2S2-DZ-F12-STATIC-g16n-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/eeqhae
title: H2S2-DZ-F12-STATIC-g16n2-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/igeqwq
title: H2S2-DZ-F12-STATIC-g16n2-1M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/pbcbre
title: H2S2-DZ-F12-STATIC-g16n2-1M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/sryvfq
title: H2S2-DZ-F12-STATIC-g16n2-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/yeb990
title: H2S2-DZ-F12-STATIC-g16n2-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/y7teio/beussk
title: Molloy MAV1 Adipose Tissue Virus Research 2017 Data Files.xlsx

description: :unav
DOI: 10.7910/dvn/c9issx/3xnqee
title: H2S2-DZ-F12-STATIC-g16n2-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/awsg3x
title: H2S2-DZ-F12-STATIC-g16n2-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/e2oxw9
title: H2S2-DZ-F12-STATIC-g16n2-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/s6eu3z
title: H2S2-DZ-F12-STATIC-g16n2-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/7o2zod/saipar
title: CFC_data_Kim.tab

description: :unav
DOI: 10.7910/dvn/c9issx/9hjpjn
title: H2S2-DZ-F12-STATIC-g16n2-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/jfdotg
title: H2S2-DZ-F12-STATIC-g16n2-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/of1jv4
title: H2S2-DZ-F12-STATIC-g16n2-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/qvnm2l
title: H2S2-DZ-F12-STATIC-g16x8n10-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/xjr514
title: H2S2-DZ-F12-STATIC-g16x8n10-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/1uguoh
title: H2S2-DZ-F12-STATIC-g16x8n2-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/flc2ka
title: H2S2-DZ-F12-STATIC-g16x8n10-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/fmmopw
title: H2S2-DZ-F12-STATIC-g16x8n10-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/rnkwij
title: H2S2-DZ-F12-STATIC-g16x8n2-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/tj3dr8
title: H2S2-DZ-F12-STATIC-g16x8n2-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/04fpu0
title: H2S2-DZ-F12-STATIC-g2n10-1M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/eodvux
title: H2S2-DZ-F12-STATIC-g2n10-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/hg9kzy
title: H2S2-DZ-F12-STATIC-g2n10-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/kefxl8
title: H2S2-DZ-F12-STATIC-g2n10-1M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/nfqisu
title: H2S2-DZ-F12-STATIC-g16x8n2-2M_PES-MP2.xyz
DOI: 10.15468/dl.vz79eh
title: Occurrence Download

description: A dataset containing 4899 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Plantae",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "Country is Germany",
 "DecimalLongitude is greater than or equal to 7.73571699566522",
 "DecimalLongitude is less than 7.73877654884962",
 "DecimalLatitude is greater than or equal to 47.27011",
 "DecimalLatitude is less than or equal to 55.05864"
 ]
}

 The dataset includes 4899 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0029180-241007104925546/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.7910/dvn/c9issx/aetqin
title: H2S2-DZ-F12-STATIC-g2n10-2M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/awzzyk
title: H2S2-DZ-F12-STATIC-g2n10-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/bkfhdd
title: H2S2-DZ-F12-STATIC-g2n10-2M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/jxduvz
title: H2S2-DZ-F12-STATIC-g2n10-2M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/avuyfq
title: H2S2-DZ-F12-STATIC-g2n2-1M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/gogwr4
title: H2S2-DZ-F12-STATIC-g2n10-3M_PES-MP2.xyz
DOI: 10.7910/dvn/c9issx/i3bnxy
title: H2S2-DZ-F12-STATIC-g2n10-3M_PES-DZERO.xyz
DOI: 10.7910/dvn/c9issx/nawowe
title: H2S2-DZ-F12-STATIC-g2n10-3M_PES-DMP2F12F12.xyz
DOI: 10.7910/dvn/c9issx/vcfmzv
title: H2S2-DZ-F12-STATIC-g2n10-3M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/5zkpqo
title: H2S2-DZ-F12-STATIC-g2n2-2M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/dj4cti
title: H2S2-DZ-F12-STATIC-g2n2-1M_PES-DMP2.xyz
DOI: 10.7910/dvn/c9issx/drsorr
title: H2S2-DZ-F12-STATIC-g2n2-2M_PES-DMP2F12F12.xyz