cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25625/izsskz/fei4ha
title: 201208_c_PhOH_P2_RT_4BrAce_P1_100C_120C_Düse_neu_lp9.txt

description: Figure B1
DOI: 10.25625/la2iss/ykvel3
title: 181010-abcdefg-tBuOH-m10C-Pinakolon-m20C-0,75barpm.425.txt

description: pinacolone+tert butyl alcohol
DOI: 10.25625/7mnjl1/muynqt
title: Ace+BenzOH_Ph4.xyz

description: acetophenone+benzyl alcohol
DOI: 10.25625/izsskz/3bdyag
title: 201208_f_PhOH_P2_RT_4BrAce_P1_100C_120C_Düse_neu_lp2.txt

description: Figure B1
DOI: 10.25625/izsskz/od3y8b
title: 201208_d_PhOH_P2_RT_4BrAce_P1_100C_120C_Düse_neu_lp3.txt

description: Figure B1
DOI: 10.25625/la2iss/qewd5z
title: 180925-gh-180926-abcdef-MeOH-m27,5C-Pinakolonm15C-0,75barpm.350.txt

description: pinacolone+methanol
DOI: 10.25625/7mnjl1/ppmxyi
title: Ace+BenzOH_Me2.xyz

description: acetophenone+benzyl alcohol
DOI: 10.25625/izsskz/wxnd6i
title: 201208_e_PhOH_P2_RT_4BrAce_P1_100C_120C_Düse_neu_lp2.txt

description: Figure B1
DOI: 10.25625/la2iss/fhcqal
title: 190122-cde-190123-abcd-CycPnOH-0C-Pinakolon-10C-0,75barpm.300.txt

description: pinacolone+cyclopentanol
DOI: 10.25625/7mnjl1/73vtvk
title: Ace+BenzOH_Ph2.xyz

description: acetophenone+benzyl alcohol
DOI: 10.25625/izsskz/t6zjle
title: 201208_g_PhOH_P2_RT_4BrAce_P1_100C_120C_Düse_neu_lp9.txt

description: Figure B1
DOI: 10.25625/la2iss/dgawlq
title: 211028-ghi-TMePent-m5C-MeOH-m35C-0,75barpm.125.txt

description: tert butyl tert butyl ketone+methanol
DOI: 10.25625/7mnjl1/0prw1n
title: Ace+BenzOH_Ph1.xyz

description: acetophenone+benzyl alcohol
DOI: 10.25625/izsskz
title: Methods

description: Spectra that were used in chapter 2 methods in the thesis.
DOI: 10.25625/la2iss/y4nxf9
title: 211012-ab -TMe3Pentanon-m15C-0,75barpm.50.txt

description: pure tert butyl tert butyl ketone spectrum, Fig.F17
DOI: 10.25625/7mnjl1/khxb7a
title: Ace+BenzOH_Ph3.xyz

description: acetophenone+benzyl alcohol
DOI: 10.25625/7mnjl1/tckogh
title: 210617-de-Acetophenon-p25C-BenzOH-p30C-1,25barpm.125.txt

description: acetophenone+tBuOH (filet-jet)
DOI: 10.25625/la2iss/nt6igu
title: 201116-bcd-MeOH-m35C-0,75barpm.200.txt

description: pure methanol spectrum, Fig.F18
DOI: 10.25625/7mnjl1/oqqj8b
title: 210618-ab-Acetophenon-p20C-BenzOH-p25C-1,25barpm.125.txt

description: acetophenone+tBuOH (popcorn-jet)
DOI: 10.25625/la2iss/zppdxt
title: 211103-ab-TMePent-m15C-MeOH-m20C-0,75barpm.125.txt

description: tert butyl tert butyl ketone+methanol; Fig. F20
DOI: 10.25625/7mnjl1/nzumks
title: 210428_cdefgh_210518_cdefghij_210519_bcdef_Acetophenon_40C_Benzylalkohol_40C_60C_521Scans_ML.txt

description: acetophenone+tBuOH (filet-jet)
DOI: 10.25625/la2iss/7jp1kf
title: 211029-ab-TMePent-p5C-MeOH-m35C-0,75barpm.125.txt

description: tert butyl tert butyl ketone+methanol
DOI: 10.25625/la2iss/owlqiq
title: 211029-b-TMePent-p5C-MeOH-m35C-0,75barv2m.100.txt

description: tert butyl tert butyl ketone+methanol
DOI: 10.25625/7mnjl1/cyefdj
title: 210616-bcdef-Acetophenon-p25C-BenzOH-p25C-1,25barpm.400.txt

description: acetophenone+benzyl alcohol
DOI: 10.25625/la2iss/n8nvxv
title: 211028-ghi-TMePent-m5C-MeOH-m35C-0,75barpm.125-1.txt

description: tert butyl tert butyl ketone+methanol; Fig. F20
DOI: 10.6084/m9.figshare.21594453
title: COVID-19 Coverage Data

description: Coverage data for COVID-19 from OurWorldInData merged with GDP, HDI, USCI, CHI, and no. of vaccine types available
DOI: 10.6084/m9.figshare.21594453.v1
title: COVID-19 Coverage Data

description: Coverage data for COVID-19 from OurWorldInData merged with GDP, HDI, USCI, CHI, and no. of vaccine types available
DOI: 10.25625/7mnjl1/5qzrcc
title: 210618-abcde-BenzOH-p25C-1,25barpm.400.txt

description: benzyl alcohol pure Figure D.14 and D.15 and D.16
DOI: 10.25625/la2iss/8nh6c5
title: 200930-d-Acetophenon-p23C-CpOH-p5C-0,75barv2m.50.txt

description: acetophenone+cyclopentanol
DOI: 10.25625/7mnjl1/7m4ulv
title: 210617-fg-Acetophenon-p30C-BenzOH-p25C-1,25barpm.125.txt

description: acetophenone+benzyl alcohol
DOI: 10.25625/7mnjl1/icbhf2
title: 210618-ab-Acetophenon-p20C-BenzOH-p25C-1,25barpm.125.txt

description: acetophenone+benzyl alcohol
DOI: 10.25625/la2iss/tnzl0n
title: 200930-def-Acetophenon-p23C-CpOH-p5C-0,75barpm.125.txt

description: acetophenone+cyclopentanol; Fig.F21
DOI: 10.25625/7mnjl1/u3uy9r
title: 210618-b-Acetophenon-p20C-BenzOH-p25C-1,25barv2m.100.txt

description: acetophenonoe+benzyl alcohol pre-scan for correction
DOI: 10.25625/la2iss/cdbmvf
title: 200805-abcd-CpOH-m5C-0,75barpm.325.txt

description: pure cyclopentanol spectrum, Fig. F21
DOI: 10.25625/7mnjl1/lqxtly
title: 210217-b-Acetophenon-p22C-1,25barpm.50 .txt

description: acetophenone Fig. D.15 and D.16
DOI: 10.25625/la2iss/4ntgpx
title: 200930-d-Acetophenon-p23C-CpOH-p5C-0,75barv2m.50.txt

description: acetophenone+cyclopentanol
DOI: 10.25625/la2iss/ill6xx
title: 200925-cdef-201002-abcde-Acetophenon-p23C-CpOH-p15C-0,75barpm.350.txt

description: acetophenone+cyclopentanol
DOI: 10.25625/7mnjl1/8bptra
title: 210617-de-Acetophenon-p25C-BenzOH-p30C-1,25barpm.125.txt

description: acetophenone+benzyl alcohol
DOI: 10.25625/la2iss/sc3xot
title: 201002-e-Acetophenon-p23C-CpOH-p15C-0,75barv2m.50.txt

description: acetophenone+cyclopentanol
DOI: 10.25625/7mnjl1/7fc1nk
title: 210617-abc-Acetophenon-p25C-BenzOH-p20C-1,25barpm.175.txt

description: acetophenone+benzyl alcohol
DOI: 10.25625/la2iss/epthxi
title: 200930-def-Acetophenon-p23C-CpOH-p5C-0,75barpm.125-1.txt

description: acetophenone+cyclopentanol
DOI: 10.25625/2hxytm/00d3ss
title: 210802-ef-3Pentanon-m15C-MeOH-m35C-0,75barpm.125.dpt

description: :unav
DOI: 10.25625/2hxytm/qzoxpm
title: 201125-abc-2Butanon-m20C-MeOD-m35C-0,6barpm.200.dpt

description: :unav
DOI: 10.25625/7mnjl1/vdugzi
title: AcetonCpOH_crest24_TPSS_QZVP.xyz

description: acetone+cyclopentanol; TPSS-D3(BJ,ABC)/def2-QZVP
DOI: 10.25625/7mnjl1/yos2yv
title: 210617-e-Acetophenon-p25C-BenzOH-p30C-1,25barv2m.txt

description: acetophenone+benzyl alcohol pre-scan for correction
DOI: 10.25625/la2iss/p4ahpu
title: Pin_45_MeOH_oben_R_421_TPSS_QZVP_1.xyz

description: pinacolone+methanol, TPSS with QZVP
DOI: 10.25625/la2iss/ybampq
title: Pin_45_MeOH_oben_R_421_TPSS_2.xyz

description: pinacolone+methanol, TPSS
DOI: 10.25625/2hxytm/rzet1c
title: MEK+MeOH_Et_8_plus1_X3LYP.xyz

description: :unav
DOI: 10.25625/7mnjl1/mrlacj
title: AcetonCpOH_crest24_TPSS.xyz

description: acetone+cyclopentanol; TPSS-D3(BJ,ABC)/def2-TZVP
DOI: 10.25625/la2iss/kol7ij
title: Pinakolon_seite_OH_auf_CO_paraCO_421_QZVP.xyz

description: pinacolone+methanol, B3LYP with QZVP
DOI: 10.25625/2hxytm/d5fxqz
title: 210811-abcdefgh-211014-de-3Pentanon-m27C-MeOH-m35C-0,75barpm.550.dpt

description: :unav
DOI: 10.25625/7mnjl1/hzkmhm
title: AcetonCpOH_crest24.xyz

description: acetone+cyclopentanol; B3LYP-D3(BJ,ABC)/def2-TZVP
DOI: 10.25625/la2iss/yumgrn
title: Pin_45_MeOH_oben_R_421.xyz

description: pinacolone+methanol, B3LYP
DOI: 10.25625/2hxytm/b4kbjs
title: 3Pent+MeOH_GM_oben1.xyz

description: :unav
DOI: 10.25625/7mnjl1/ceyja9
title: Aceton_MeOH_oben3_TPSS.xyz

description: acetone+methanol
DOI: 10.25625/7mnjl1/zaolqp
title: AcetonCpOH_crest24_QZVP.xyz

description: acetone+cyclopentanol; B3LYP-D3(BJ,ABC)/def2-QZVP
DOI: 10.25625/la2iss/oxznf3
title: Pinakolon_seite_OH_auf_CO_paraCO_421_TPSS.xyz

description: pinacolone+methanol, TPSS
DOI: 10.25625/la2iss/u0wh5t
title: Pinakolon_seite_OH_auf_CO_paraCO_421_TPSS_QZVP.xyz

description: pinacolone+methanol, TPSS with QZVP
DOI: 10.25625/2hxytm/izyvjk
title: MEK+MeOH_Me_CRESTKonformer_17_X3LYP-D3.xyz

description: :unav
DOI: 10.25625/7mnjl1/h57u0f
title: Aceton_MeOH_oben3.xyz

description: acetone+methanol
DOI: 10.25625/la2iss/8ex2d2
title: Pinakolon_seite_OH_auf_CO_paraCO_421.xyz

description: pinacolone+methanol, B3LYP
DOI: 10.25625/2hxytm/1spkzf
title: MEK+MeOH_Et1_CRESTKonformer_07_X3LYP-D3.xyz

description: :unav
DOI: 10.25625/7mnjl1/opgm0m
title: Aceton_MeOH_oben3_QZVP.xyz

description: acetone+methanol
DOI: 10.25625/la2iss/1qx9zn
title: Pin_45_MeOH_oben_R_421_QZVP.xyz

description: pinacolone+methanol, B3LYP with def2-QZVP
DOI: 10.25625/2hxytm/yezk2j
title: 201103-b-2Butanon-m30C-MeOH-m27C-0,75barpm.50.dpt

description: :unav
DOI: 10.25625/7mnjl1/jpvaly
title: Aceton_MeOH_oben3_TPSS_QZVP.xyz

description: :unav
DOI: 10.25625/la2iss/twwjdb
title: Pinakolon_TertBu_oben_vorne_421.xyz

description: pinacolone+tert butyl alcohol, B3LYP
DOI: 10.5683/sp2/fzeuc6
title: 2013-2017 Survey of Commute Patterns among Queen's University Employees Longitudinal File

description: The objective of this survey was to investigate commute patterns among Queen's employees and to assess whether transit improvements have stimulated interest and willingness among Queen's employees to take Kingston Transit to commute to work. The survey data collected here will also serve as a baseline for subsequent surveys that will assess change in commute patterns to Queen's over time. The findings from this research will offer insights to researchers interested in the impacts of public transit as population health interventions, as well as to Queen's University in terms of understanding how members of their community could make better use of a key public resource in Kingston.
DOI: 10.25625/2hxytm/aimngw
title: 201103-c-2Butanon-m30C-MeOH-m27C-0,75barpm.50.dpt

description: :unav
DOI: 10.25625/2hxytm/ki3es7
title: 201109-de-201111-def-2Butanon-m20C-Methanol-m35C-0,75barpm.200.dpt

description: :unav
DOI: 10.25625/7mnjl1/koggni
title: Aceton_Mono1.xyz

description: acetone monomer
DOI: 10.25625/la2iss/ezcjsa
title: Pin_45_tertBuOH_seite_CH3_421.xyz

description: pinacolone+tert butyl alcohol, B3LYP
DOI: 10.25625/2hxytm/s56tuc
title: 3Pent+MeOH_GM_oben1_BP86.xyz

description: :unav
DOI: 10.25625/7mnjl1/yzp6sx
title: Aceton_tBuOH_1,1.xyz

description: acetone+tBuOH
DOI: 10.25625/la2iss/glbnlk
title: Pin_45_tertBuOH_seite_CH3_421_QZVP.xyz

description: pinacolone+tert butyl alcohol, B3LYP with def2-QZVP
DOI: 10.25625/2hxytm/tcykgs
title: 171127-abdefgh-171128-abcde-MeOH-m25C-0,75barpm.425.dpt

description: :unav
DOI: 10.25625/7mnjl1/i7npdn
title: Aceton_tBuOH_1,1-QZVP.xyz

description: acetone+tBuOH
DOI: 10.25625/7mnjl1/l1lcw4
title: Aceton_tBuOH_1,1-TPSS.xyz

description: acetone+tBuOH
DOI: 10.25625/la2iss/daejqa
title: Pinakolon_TertBu_oben_vorne_421_TPSS.xyz

description: pinacolone+tert butyl alcohol, TPSS
DOI: 10.25625/la2iss/mndzvr
title: Pin_45_tertBuOH_seite_CH3_421_TPSS_QZVP.xyz

description: pinacolone+tert butyl alcohol, TPSS with def2-QZVP
DOI: 10.25625/2hxytm/zvleek
title: 210811-e-3Pentanon-m27C-MeOH-m35C-0,75barpm.100.dpt

description: :unav
DOI: 10.25625/la2iss/f8es9x
title: Pinakolon_TertBu_oben_vorne_421_QZVP.xyz

description: pinacolone+tert butyl alcohol, B3LYP with def2-QZVP
DOI: 10.25625/2hxytm/jqgkb4
title: 211013-abcd-TMe3Pent-m5C-0,75barpm.175.dpt

description: :unav
DOI: 10.25625/2hxytm/ngde61
title: CRESTKonformer_07.xyz

description: :unav
DOI: 10.25625/7mnjl1/sriv6y
title: Aceton_tBuOH_1,1-TPSSQZVP.xyz

description: acetone+tBuOH
DOI: 10.25625/la2iss/qeld23
title: Pinakolon_TertBu_oben_vorne_421_TPSS_QZVP.xyz

description: pinacolone+tert butyl alcohol, TPSS with def2-QZVP
DOI: 10.25625/2hxytm/4bzk7x
title: 210802-de-3Pentanon-m20C-MeOH-m35C-0,75barpm.125.dpt

description: :unav
DOI: 10.25625/7mnjl1/icuexk
title: Met_vorne_OH_auf_CO_Me_CH3.xyz

description: acetophenone+MeOH, B3LYP
DOI: 10.25625/7mnjl1/ph6ie4
title: B97-3c_Met_vorne_OH_auf_CO_Me_CH3.xyz

description: acetophenone+MeOH, B97-3c
DOI: 10.25625/la2iss/hdqroo
title: Pin_45_tertBuOH_seite_CH3_421_TPSS.xyz

description: pinacolone+tert butyl alcohol, TPSS
DOI: 10.25625/2hxytm/f8d55f
title: 201109-de-201111-def-2Butanon-m20C-Methanol-m35C-0,75barpm.200.dpt

description: :unav
DOI: 10.25625/7mnjl1/boff24
title: M06-2X_Met_vorne_OH_auf_CO_Me_Benz.xyz

description: acetophenone+MeOH, M06-2X
DOI: 10.25625/la2iss/f3kgen
title: CycProOH_Pin_oben_tBu_421.xyz

description: pinacolone+cyclopentanol, B3LYP
DOI: 10.25625/2hxytm/k7zsuo
title: 210811-h-3Pentanon-m27C-MeOH-m35C-0,75barpm.50.dpt

description: :unav
DOI: 10.25625/7mnjl1/hs3jqs
title: TPSS_Met_vorne_OH_auf_CO_Me_CH3.xyz

description: acetophenone+MeOH, TPSS
DOI: 10.25625/la2iss/evrkel
title: RM_45CycProOH_Pin_seite_tBu_421.xyz

description: pinacolone+cyclopentanol, B3LYP
DOI: 10.25625/2hxytm/uabrng
title: 201103-abcd-2Butanon-m30C-MeOH-m27C-0,75barpm.150.dpt

description: :unav
DOI: 10.25625/7mnjl1/rgmtkb
title: Met_vorne_OH_auf_CO_Me_Benz.xyz

description: acetophenone+MeOH, B3LYP
DOI: 10.25625/la2iss/psmjro
title: RM_45CycProOH_Pin_seite_tBu_421_QZVP.xyz

description: pinacolone+cyclopentanol, B3LYP with def2-QZVP
DOI: 10.25625/2hxytm/enkri9
title: 211013-abc-MeOH-m25C-0,75barpm.175.dpt

description: :unav
DOI: 10.25625/7mnjl1/cfjakk
title: M06-2X_Met_vorne_OH_auf_CO_Me_CH3.xyz

description: acetophenone+MeOH, M06-2X
DOI: 10.25625/la2iss/arkv3z
title: RM_45CycProOH_Pin_seite_tBu_421_TPSS_QZVP.xyz

description: pinacolone+cyclopentanol, TPSS with def2-QZVP
DOI: 10.25625/la2iss/qgbqam
title: CycProOH_Pin_oben_tBu_421_QZVP.xyz

description: pinacolone+cyclopentanol, B3LYP with def2-QZVP
DOI: 10.25625/2hxytm/8hfkxl
title: 3Pent+MeOH_crest25.xyz

description: :unav
DOI: 10.25625/7mnjl1/k8g1kx
title: B97-3c_Met_vorne_OH_auf_CO_Me_CH3_2.xyz

description: acetophenone+MeOH, B97-3c
DOI: 10.25625/la2iss/effyjg
title: RM_45CycProOH_Pin_seite_tBu_421_TPSS.xyz

description: pinacolone+cyclopentanol, TPSS
DOI: 10.25625/2hxytm/ufucg0
title: 201109-abc-2Butanon-m27C-Methanol-m35C-0,75barpm.125.dpt

description: :unav
DOI: 10.25625/7mnjl1/15hwsr
title: PBEh-3c_Met_vorne_OH_auf_CO_Me_CH3.xyz

description: acetophenone+MeOH, PBEh-3c
DOI: 10.25625/la2iss/orvg3j
title: CycProOH_Pin_oben_tBu_421_TPSS.xyz

description: pinacolone+cyclopentanol, TPSS
DOI: 10.25625/2hxytm/nqg0it
title: MEK+MeOH_Me_CRESTKonformer_17_BP86.xyz

description: :unav
DOI: 10.25625/7mnjl1/c0uqa7
title: TPSS_Met_vorne_OH_auf_CO_Me_Benz.xyz

description: acetophenone+MeOH, TPSS
DOI: 10.25625/la2iss/2is4pr
title: CycProOH_Pin_oben_tBu_421_TPSS_QZVP.xyz

description: pinacolone+cyclopentanol, TPSS with def2-QZVP
DOI: 10.25625/2hxytm/itqqfn
title: MEK+MeOH_Et_8_plus1_X3LYP-D3.xyz

description: :unav
DOI: 10.25625/7mnjl1/90tpki
title: PBEh-3c_Met_vorne_OH_auf_CO_Me_Benz.xyz

description: acetophenone+MeOH, PBEh-3c
DOI: 10.25625/la2iss/hyt0sa
title: TMeP+MeOH_crest5-TPSS-QZVP.xyz

description: tert butyl tert butyl ketone+methanol, TPSS with def2-QZVP
DOI: 10.25625/la2iss/uimlaw
title: TMeP+MeOH_crest5-TPSS.xyz

description: tert butyl tert butyl ketone+methanol, TPSS
DOI: 10.25625/2hxytm/yqz7co
title: 211102-abc-201116-bcd--MeOH-m35C-0,75barpm.400.dpt

description: :unav
DOI: 10.25625/7mnjl1/0elo3j
title: PBEh-3c_tertBu_oben_OH_auf_CO_Me_hinten.xyz

description: acetophenone+tert butyl alcohol, PBEh-3c
DOI: 10.25625/2hxytm/sqmvm4
title: MEK+MeOH_Et_8_plus1_BP86.xyz

description: :unav
DOI: 10.25625/7mnjl1/lglkvj
title: B97-3c_tertBu_oben_OH_auf_CO_Me_hinten.xyz

description: acetophenone+tert butyl alcohol, B97-3c
DOI: 10.25625/la2iss/iyga6y
title: TMeP+MeOH_crest5.xyz

description: tert butyl tert butyl ketone+methanol, B3LYP
DOI: 10.25625/2hxytm/3j2kni
title: 201123-abcd-2Butanon-m20C-MeOH-m35C-0,60barpm.200.dpt

description: :unav
DOI: 10.25625/7mnjl1/kkxa4n
title: B97-3c_tertBu_vorne_OH_auf_CO_Me_paraCO.xyz

description: acetophenone+tert butyl alcohol, B97-3c
DOI: 10.25625/7mnjl1/pc3lqb
title: PBEh-3c_tertBu_vorne_OH_auf_CO_Me_paraCO.xyz

description: acetophenone+tert butyl alcohol, PBEh-3c
DOI: 10.25625/la2iss/7qcvp6
title: TMeP+MeOH_crest4.xyz

description: tert butyl tert butyl ketone+methanol, B3LYP
DOI: 10.25625/la2iss/li8zib
title: TMeP+MeOH_crest4-QZ.xyz

description: tert butyl tert butyl ketone+methanol, B3LYP with def2-QZVP
DOI: 10.25625/2hxytm/q1gcub
title: 211013-abc-MeOH-m25C-0,75barpm.175.dpt

description: :unav
DOI: 10.25625/2hxytm/udrn8o
title: 210915-ab-3Pentanon-m20C-MeOH-m20C-0,75barpm.125.dpt

description: :unav
DOI: 10.25625/7mnjl1/ywnkxl
title: tertBu_oben_OH_auf_CO_Me_hinten1.xyz

description: acetophenone+tert butyl alcohol, B3LYP
DOI: 10.25625/la2iss/cktlyb
title: TMeP+MeOH_crest4-TPSS-QZVP.xyz

description: tert butyl tert butyl ketone+methanol, TPSS with def2-QZVP
DOI: 10.25625/2hxytm/e19ikb
title: 210802-ab-3Pentanon-m25C-MeOH-m35C-0,75barpm.125.dpt

description: :unav
DOI: 10.25625/7mnjl1/ilylou
title: tertBu_vorne_OH_auf_CO_Me_paraCO.xyz

description: acetophenone+tert butyl alcohol, B3LYP
DOI: 10.25625/la2iss/hfwfoa
title: TMeP+MeOH_crest4-TPSS.xyz

description: tert butyl tert butyl ketone+methanol, TPSS
DOI: 10.25625/2hxytm/lqdihy
title: 201124-abcd-2Butanon-m20C-MeOD-m35C-0,45barpm.200.dpt

description: :unav
DOI: 10.25625/7mnjl1/drkto6
title: M06-2X_tertBu_vorne_OH_auf_CO_Me_paraCO.xyz

description: acetophenone+tert butyl alcohol, M06-2X
DOI: 10.25625/la2iss/xgh2xk
title: TMeP+MeOH_crest5-QZVP.xyz

description: tert butyl tert butyl ketone+methanol, B3LYP+def2-QZVP
DOI: 10.25625/2hxytm/4spxoa
title: 201123-efgh-2Butanon-m20C-MeOH-m35C-0,45barpm.200.dpt

description: :unav
DOI: 10.25625/7mnjl1/qrge4d
title: M06-2X_tertBu_oben_OH_auf_CO_Me_hinten.xyz

description: acetophenone+tert butyl alcohol, M06-2X
DOI: 10.25625/la2iss/eszfbd
title: Ace+CpOHcrestg5-TPSS.xyz

description: acetophenone+cyclopentanol, TPSS
DOI: 10.25625/la2iss/q04bku
title: Ace+CpOHcrestg5-TPSS-QZVP.xyz

description: acetophenone+cyclopentanol, TPSS with def2-QZVP
DOI: 10.25625/2hxytm/5idb9l
title: 210811-a-3Pentanon-m27C-MeOH-m35C-0,75barpm.25.dpt

description: :unav
DOI: 10.25625/2hxytm/vja8c2
title: 171127-abdefgh-171128-abcde-MeOH-m25C-0,75barpm.425.dpt

description: :unav
DOI: 10.25625/7mnjl1/nzows9
title: TPSS_tertBu_oben_OH_auf_CO_Me_hinten.xyz

description: acetophenone+tert butyl alcohol, TPSS
DOI: 10.25625/la2iss/cgzrvm
title: Ace+CpOHcrestg5.xyz

description: acetophenone+cyclopentanol, B3LYP
DOI: 10.25625/2hxytm/fxop4r
title: 3Pent+MeOH_GM_oben1_X3LYPD3.xyz

description: :unav
DOI: 10.25625/7mnjl1/2tqomz
title: TPSS_tertBu_vorne_OH_auf_CO_Me_paraCO.xyz

description: acetophenone+tert butyl alcohol, TPSS
DOI: 10.25625/la2iss/xlljbp
title: Ace+CpOHcrestg5-QZVP.xyz

description: acetophenone+cyclopentanol,B3LYP with def2-QZVP
DOI: 10.25625/2hxytm/dcfphs
title: 3Pent+MeOH_crest25_X3LYP_D3.xyz

description: :unav
DOI: 10.25625/7mnjl1/pzd3au
title: TPSS_optstruc2.xyz

description: isobutyrophenone+methanol, TPSS
DOI: 10.25625/la2iss/zz0lg8
title: Ace+CpOHcrestg4,1-QZVP.xyz

description: acetophenone+cyclopentanol, B3LYP with def2-QZVP
DOI: 10.25625/2hxytm/czbzi9
title: 210811-f-3Pentanon-m27C-MeOH-m35C-0,75barpm.50.dpt

description: :unav
DOI: 10.25625/7mnjl1/uv6ktc
title: B97-3c_optstruc2.xyz

description: isobutyrophenone+methanol, B97-3c
DOI: 10.25625/la2iss/8jbc3n
title: Ace+CpOHcrestg4,1.xyz

description: acetophenone+cyclopentanol, B3LYP
DOI: 10.25625/2hxytm/0mwmfo
title: 211013-abcd-TMe3Pent-m5C-0,75barpm.175.dpt

description: :unav
DOI: 10.25625/2hxytm/gwcuog
title: 210915-cd-3Pentanon-m20C-MeOH-m15C-0,75barpm.125.dpt

description: :unav
DOI: 10.25625/7mnjl1/6ssfvi
title: optstruc2_met.xyz

description: isobutyrophenone+methanol, B3LYP
DOI: 10.25625/7mnjl1/io4zgb
title: PBEh-3c_optstruc12.xyz

description: isobutyrophenone+methanol, PBEh-3c
DOI: 10.25625/la2iss/0ivrzv
title: Ace+CpOHcrestg4,1-TPSS-QZVP.xyz

description: acetophenone+cyclopentanol, TPSS with def2-QZVP
DOI: 10.25625/la2iss/6jt282
title: Ace+CpOHcrestg4,1-TPSS.xyz

description: acetophenone+cyclopentanol, TPSS
DOI: 10.25625/2hxytm/czdk8f
title: 201109-de-201111-def-2Butanon-m20C-Methanol-m35C-0,75barpm.200.dpt

description: :unav
DOI: 10.25625/7mnjl1/wpzq8t
title: optstruc12_met.xyz

description: isobutyrophenone+methanol, B3LYP
DOI: 10.25625/la2iss/gbyyjp
title: Ace+Pyrrol_Phseite2.xyz

description: acetophenone+pyrrole, B3LYP
DOI: 10.25625/2hxytm/uif7my
title: 211013-abcd-TMe3Pent-m5C-0,75barpm.175.dpt

description: :unav
DOI: 10.25625/7mnjl1/h2dudb
title: M06-2X_optstruc2.xyz

description: isobutyrophenone+methanol, M06-2X
DOI: 10.25625/la2iss/htwzzh
title: Ace+Pyrrol_crest24.xyz

description: acetophenone+pyrrole, B3LYP
DOI: 10.25625/2hxytm/l465fc
title: MEK+MeOH_Et1_CRESTKonformer_07_X3LYP.xyz

description: :unav
DOI: 10.25625/2hxytm/sebyet
title: 3Pent+MeOH_crest25_BP86-b.xyz

description: :unav
DOI: 10.25625/7mnjl1/axprxl
title: M06-2X_optstruc12.xyz

description: isobutyrophenone+methanol, M06-2X
DOI: 10.25625/la2iss/2dcxpx
title: Ace+Pyrrol_crest9.xyz

description: acetophenone+pyrrole, B3LYP
DOI: 10.25625/la2iss/hlddjv
title: Ace+Pyrrol_crest44.xyz

description: acetophenone+pyrrole, B3LYP
DOI: 10.25625/2hxytm/tpso3m
title: 211013-abc-MeOH-m25C-0,75barpm.175.dpt

description: :unav
DOI: 10.25625/7mnjl1/96pvzw
title: PBEh-3c_optstruc2.xyz

description: isobutyrophenone+methanol, PBEh-3c
DOI: 10.25625/7mnjl1/emeohc
title: B97-3c_optstruc12.xyz

description: isobutyrophenone+methanol, B97-3c
DOI: 10.25625/la2iss/mcnk35
title: Pin+Pyr24.xyz

description: pinacolone+pyrrole, B3LYP
DOI: 10.25625/2hxytm/tqedao
title: 201102-d-2Butanon-m20C-MeOH-m27C-0,75barpm.100.dpt

description: :unav
DOI: 10.25625/7mnjl1/tj0m3t
title: TPSS_optstruc12_2.xyz

description: isobutyrophenone+methanol, TPSS
DOI: 10.25625/la2iss/lkstrk
title: Pin+Pyr02.xyz

description: pinacolone+pyrrole, B3LYP
DOI: 10.25625/2hxytm/dnr9ok
title: 211013-abcd-TMe3Pent-m5C-0,75barpm.175.dpt

description: :unav
DOI: 10.25625/7mnjl1/eoljqt
title: M06-2X_tertBu_oben_R_Benz.xyz

description: isobutyrophenone+tert butyl alcohol, M06-2X
DOI: 10.25625/la2iss/tkj9ww
title: Pin+Pyr10.xyz

description: pinacolone+pyrrole, B3LYP
DOI: 10.25625/2hxytm/1kunrv
title: 201105-abc-2Butanon-m25C-0,75barpm.125.dpt

description: :unav
DOI: 10.25625/7mnjl1/swzmy2
title: TPSS_tertBu_vorne_R_antiparaCO.xyz

description: isobutyrophenone+tert butyl alcohol, TPSS
DOI: 10.25625/la2iss/12dunn
title: Pin+Pyr12.xyz

description: pinacolone+pyrrole, B3LYP
DOI: 10.25625/la2iss/s1ccru
title: 210301-de-210303-abcdefg-Pinakolon-p5C-Pyrrol-m15C-0,75barpm.500.txt

description: pinacolone+pyrrole; Fig.F24
DOI: 10.25625/2hxytm/o3awbi
title: 210803-cde-3Pentanon-m20C-MeOH-m25C-0,75barpm.150-1.dpt

description: :unav
DOI: 10.25625/2hxytm/vgczev
title: 201104-de-2Butanon-m25C-MeOH-m15C-0,75barpm.75.dpt

description: :unav
DOI: 10.25625/7mnjl1/tfdm3y
title: M06-2X_tertBu_vorne_R_antiparaCO.xyz

description: isobutyrophenone+tert butyl alcohol, M06-2X
DOI: 10.25625/la2iss/lyru4z
title: 210225-abcdef-Acetophenon-p20C-Pyrrol-m15C-0,75barpm.400.txt

description: acetophenone+pyrrole; Fig.F24
DOI: 10.25625/2hxytm/3uweiu
title: 201102-ef-2Butanon-m25C-MeOH-m27C-0,75barpm.125.dpt

description: :unav
DOI: 10.25625/7mnjl1/0tyjf7
title: TPSS_tertBu_oben_R_Benz.xyz

description: isobutyrophenone+tert butyl alcohol, TPSS
DOI: 10.25625/7mnjl1/ctmfnd
title: B97-3c_tertBu_vorne_R_antiparaCO1.xyz

description: isobutyrophenone+tert butyl alcohol, B97-3c
DOI: 10.25625/la2iss/vm1c5c
title: 160804-c-Pyrrol-m20C-0,75barpm.100.txt

description: pure pyrrole spectrum, Fig.F24, Fig.F25, Fig.F26, Fig.F27, Fig.F28
DOI: 10.25625/2hxytm/qwotfb
title: 201116-bcd-MeOH-m35C-0,75barpm.200.dpt

description: :unav
DOI: 10.25625/7mnjl1/1mxrzs
title: tertBu_vorne_R_antiparaCO.xyz

description: isobutyrophenone+tert butyl alcohol, B3LYP
DOI: 10.25625/la2iss/inomsa
title: 210301-fgh-Pinakolon-p5C-Pyrrol-m10C-0,75barpm.175.txt

description: pinacolone+pyrrole, Fig.F26
DOI: 10.25625/2hxytm/gv9xyc
title: MEK+MeOH_Me_CRESTKonformer_17_X3LYP.xyz

description: :unav
DOI: 10.25625/2hxytm/zq0ffq
title: 201104-bc-2Butanon-m35C-MeOH-m27C-0,75barpm.100.dpt

description: :unav
DOI: 10.25625/7mnjl1/vuwewx
title: tertBu_oben_R_Benz1.xyz

description: isobutyrophenone+tert butyl alcohol, B3LYP
DOI: 10.25625/la2iss/gn8usd
title: 210226-cde-Pinakolon-m10C-Pyrrol-m15C-0,75barpm.175.txt

description: pinacolone+pyrrole, Fig.F25