Supporting information (calculation outputs, structures)

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Data Structures10.1021_acs.jpca.1c03061
Overview

10.1021/acs.jpca.1c03061

Supporting information (calculation outputs, structures) for https://doi.org/10.1021/acs.jpca.1c03061

The folder structure is method, basis set, then "standard" calculations. Variations are in further subfolders.

folder description of contents
b3lyp/methane Calculations for establishing spring and angle force coefficients for methane, B3LYP/6-31G(d)
m05-2x/def2-tzvp All calculations based on M05-2X/def2-TZVP structures.
wb97x-d/def2-tzvp All calculations based on wB97X-D/def2-TZVP structures, including SAPT.
wb97x-d/def2-tzvp/swap_metals Placing magnesium in the calcium-bound structure and vice-versa

Mapping to text in SI document

Originally, some of the calculations were combined geometry optimization and vibrational frequency calculations in the same input. These inputs and outputs have all been split. (As a result, some of the frequency inputs repeated in their respective outputs have $molecule read, where the extracted input has been modified to work standalone.)

  • methane.out is really the entire contents of b3lyp/methane.
  • {apo,ca,mg}_opt_freq_{m,w}.out are {m05-2x,wb97x-d}/def2-tzvp/{apo,ca_ct,mg_ct}_{opt,freq}.out, where the optimization and frequency parts have been split as described above.
  • {ca,mg}_{eda_w,sapt}.out are wb97x-d/def2-tzvp/{ca,mg}_ct_{eda,sapt_gas}.out.
  • {cainmg,mginca}_{eda_w,sapt}.out are wb97x-d/def2-tzvp/swap_metals/{cainmg,mginca}_ct_{eda,sapt_gas}.out.

Analysis notes

The script to make EDA/SAPT analysis tables is also provided under wb97x-d/def2-tzvp/analysis.py. It depends on cclib, pydantic, and pylatex.

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