Data for "Programmed Sequence Encoding in Pd2ABCD Coordination Cages"
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Data for __ DOI __ Naming conventions: Name in manuscript Name in calculations anti-Pd2 1B 2C 2B S2 Bowl1 syn-Pd2 1B 2B 2C S2 Bowl1altisomer anti-Pd2 1A 1B 2C 2B Cage1 syn-Pd2 1A 1B 2B 2C Cage1altisomer syn-Pd2 1C 2C 2B S2 Bowl2 anti-Pd2 1C 2B 2C S2 Bowl2altisomer anti-Pd2 1C 1A 2C 2B Cage2TD syn-Pd2 1A 1C 2C 2B Cage2kinetic Notes: On 02 June, I replaced all Bowl1altisomer energy calculations from PBE0 optimised structure with the “reopt” structure that does not have negative frequencies. The reoptimisation can be found in pbe0_svp_freq/Bowl1altisomer/reopt All structures are provided as .xyz. Files: publication_summary_sheet.ods: Spreadsheet containing energies and structural measures. Directories: xtb_initial_structures: Structures provided from initial GFN2-xTB optimisation xtb_calculations: GFN2-xTB (extreme criteria) inputs and output structures ("NAME_opt.xyz"). xtb_alpb_calculations: GFN2-xTB/ALPB(acetonitrile) (extreme criteria) inputs for geometry optimisation. Not mentioned in the manuscript. pbe0_svp_opt: PBE0/def2-SVP/D3BJ/CPCM(acetonitrile) input (GFN2-xTB optimised structures) and output structures ("NAME_pbe0_opt.xyz"). gxtb_calculations: g-xTB (extreme criteria) inputs and outputs. pbe0_svp_xtbopt: PBE0/def2-SVP/D3BJ/CPCM(acetonitrile) input and output for single-point energy calculations on GFN2-xTB optimised structures. pbe0_svp_freq: PBE0/def2-SVP/D3BJ/CPCM(acetonitrile) input and output for frequency calculations on PBE0 optimised structures. hse06_svp: HSE06/def2-SVP/D3BJ/CPCM(acetonitrile) input and output for single-point energy calculations on PBE0 optimised structures. r2scan3c: r2SCAN-3c/CPCM(acetonitrile) input and output for single-point energy calculations on PBE0 optimised structures. wb97xd3_tzvpp_from_pbe0_svp: wB97x-D3/def2-TZVPP/CPCM(acetonitrile) input and output for single-point energy calculations on PBE0 optimised structures. wb97xd3_qzvpp: wB97x-D3/def2-QZVPP/CPCM(acetonitrile) input and output for single-point energy calculations on PBE0 optimised structures.
