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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-566

This dataset derived results are published in:

Manuscript title: Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions

DOI: 10.1021/acs.jctc.6c00992

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ROOT
- case_studies
  - ir_borylation
    - meta_CH
    - minima
    - ortho_CH
    - para_CH
  - pd_c_h_multistep
    - DHS_TS_H
      - dhs_run_1
      - dhs_run_2
      - dhs_run_3
    - IDPP_TS_H
      - idpptsh_run_1
      - idpptsh_run_2
      - idpptsh_run_3
    - I_EIP_TS_H
      - ieip_run_1
      - ieip_run_2
      - ieip_run_3
    - NEB_TS_H
      - nebtsh_run_1
      - nebtsh_run_2
      - nebtsh_tighter_conv_run_2
    - NEB_TS_H_ccnv
      - nebtsh_ccnv_run_1
      - nebtsh_ccnv_run_2
    - QCI_HEV
      - qci_run_1
      - qci_run_2
      - qci_run_3
    - minima
  - ru_c_h_activation
    - DHS_TS_H
    - IDPP_TS_H
    - I_EIP_TS_H
    - NEB_TS_H
    - QCI_HEV
    - minima
- main_benchmark
  - dataset_preparation
    - irc_run
    - minima_from_irc
    - ts_optimisation
  - double_ended_runs
    - DHS_TS_H
    - IDPP_TS_H
    - I_EIP_TS_H
    - NEB_TS
    - NEB_TS_H
    - NEB_TS_H_4
    - NEB_TS_H_5
    - NEB_TS_H_ccnv
    - NEB_TS_H_uniform_spring
  - freq_analysis_dbl_tss
    - DHS_TS_H_freq
    - DNEB_HEV_freq
    - GSM_EV_ES_freq
    - IDPP_TS_H_freq
    - I_EIP_TS_H_freq
    - NEB_TS_H_4_freq
    - NEB_TS_H_5_freq
    - NEB_TS_H_ccnv_freq
    - NEB_TS_H_freq
    - NEB_TS_H_uniform_spring_freq
    - NEB_TS_freq
    - QCI_HEV_freq
  - unassigned_rxns_analysis
    - DHS_TS_H
      - reaction_10
      - reaction_20
      - reaction_21
      - reaction_24
      - reaction_30
    - DNEB_HEV
      - reaction_10
      - reaction_19
      - reaction_8
    - GSM_EV_ES
      - reaction_10
      - reaction_19
      - reaction_27
      - reaction_30
      - reaction_8
      - reaction_9
    - IDPP_TS_H
      - reaction_10
      - reaction_13
      - reaction_30
    - I_EIP_TS_H
      - reaction_10
      - reaction_30
      - reaction_9
    - NEB_TS
      - reaction_10
      - reaction_19
      - reaction_2
      - reaction_29
      - reaction_30
      - reaction_8
    - NEB_TS_H
      - reaction_10
      - reaction_30
      - reaction_8
    - NEB_TS_H_4
      - reaction_10
    - NEB_TS_H_ccnv
      - reaction_10
    - NEB_TS_H_noew
      - reaction_10
    - QCI_HEV
      - reaction_10
      - reaction_15
      - reaction_19
      - reaction_29
      - reaction_30
      - reaction_8

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