Data for: Bistable carbon nanobracelets

Folder "High symmetry" contains raw data for carbon nanobracelets made of 2-5 monomer fragments.
Folder "Low symmetry" contains raw data for carbon nanobracelets made of 4-5 monomer fragments.
├ ARC files - result of PM3 optimization by MOPAC2016 with symmetry constraints for high-symmetry molecules and without symmetry constraints for low symmetry molecules,
├ OUT files - result of DFT optimization by PRIRODA which uses for input configuration the PM3 pre-optimized geometry; should be opened by Chemcraft software to see list of optimization steps and frequencies for optimized geometry,
├ PNG files - visualization of DFT optimized geometry by Chemcraft software,
└ XLS files - calculation of the molecule outer radius, the variation of bond lengths in chains by Eq. (1), and interchain distances shown in Figure 2.

Folder "MEP Jmol" contains Jmol visualizations of the Molecular electrostatic potential (MEP) of the studied molecules.
├ XYZ files - input files containing PRIRODA optimized geometry (three columns XYZ; in angstroms) and partial atomic charges (last column; in elementary charge e),
├ SPT file - Jmol script used for MEP visualization; scale factor e²/4πε₀Å = 1.439964548·10⁴ meV converts e/Å (Jmol MEP units) to meV,
├ PNG files - MEP visualizations,
├ JAR file - Jmol v. 14.31.41; 2021-05-29,
└ BAT file - command/batch file for execution Jmol under Windows environment.

Folder "Molden" contains Chemcraft visualizations of HOMO and LUMO of the studied molecules.
├ OUT files - PRIRODA single point Molden calculations of the optimized molecules containing only HOMO and LUMO orbitals prepared by the GAWK script from the large (~100-500 Mb) output,
├ PNG files - HOMO and LUMO visualizations; render settings,
├ TXT files - Camera settings for HOMO and LUMO visualizations,
├ AWK file - GAWK script used for preparing short OUT files containing only HOMO and LUMO orbitals,
├ ZIP file - GAWK v. 3.1.0-2; 2001-06-03,
└ BAT file - command/batch file for GAWK script execution under Windows environment.