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Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-6-692
This dataset derived results are published in:
Manuscript title: Twist-'n'-break: Light-driven cleavage of arylazo sulfones probed using time-dependent Density Functional Theory
View as:
- ROOT
- OSS0DFT_homolytic_cleavage
- 1'MA
- 1'MC
- 1M0
- OSS0DFT_optimisation_from_X3+
- OSS0DFT_optimisation_from_X3-
- S1-T1_X3_NTOs
- T1DFT_homolytic_cleavage
- minimum_from_X2
- minimum_from_X3+
- T1DFT_optimisation_from_X2
- T1DFT_optimisation_from_X3+
- T1DFT_optimisation_from_X3-
- UVVis_spectra_and_NTOs_of_1
- ground_state_conformers_of_1_and_1'
- isomerisation_of_1'_back_to_1
- via_C-N=N_linearisation
- via_N=N-S_linearisation
- relaxed_PES_scan_of_CNNS_(1-1')_OSS0DFT_and_T1DFT
- 1'_to_SP1-
- T1DFT_single_points
- 1_to_SP1-
- T1DFT_single_points
- 1'_to_SP1-
- relaxed_PES_scan_of_CNNS_S1TDDFT_and_T1DFT
- part1_S1TDDFT
- S0_1M0_spt_open-shell
- T1DFT_3M0_spt
- part2_linear-interpolation_S1-T1
- S0_spt_open-shell
- T1DFT_spt
- TDDFT_spt_closed-shell
- part1_S1TDDFT
- search_for_OSS0DFT-T1DFT_crossing_points
- crossing_point_closest_to_1'_using_easyMECP
- crossing_point_closest_to_1_using_easyMECP
- search_for_S1-T2_X1_and_NTOs
- search_with_easyMECP
- search_for_T2-T1_X2_and_NTOs
- part1_T2_optimisation_from_X1
- part2_refinement_with_easyMECP
- unrestrained_conservative_optimisation_of_S1TDDFT_1M0
- S0_1M0_spt_open-shell
- T1DFT_3M0_spt
- OSS0DFT_homolytic_cleavage
