# RCDP-barriers

**Repository Path**: mirrors_ibm/RCDP-barriers

## Basic Information

- **Project Name**: RCDP-barriers
- **Description**: No description available
- **Primary Language**: Unknown
- **License**: MIT
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2025-08-06
- **Last Updated**: 2025-08-12

## Categories & Tags

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**Tags**: None

## README

# RCDP Barriers

Data for publication "High-throughput computational analysis of kinetic barriers to ring-closing depolymerization for aliphatic polycarbonates". DOI: 10.1038/s41524-025-01736-w

## DFTB

DFTB calculated barriers for 43 polycarbonates

- SMILES: the SMILES string of the ring form of the carbonate monomer
- compound: the reference number as referred to in the paper
- DFTB_barrier: barrier in kcal/mol, by the methods described in the paper
- solvent_name: solvent which was used implicitly in calculations
- solvent-interaction: solvent interaction energy output by the DFTB calculation, in kcal/mol
- volume: volume of the molecule as output by the DFTB calculation, in Angstroms^3

## DFT

Comparison of DFT and DFTB calculated barriers for 7 polycarbonates

- SMILES: the SMILES string of the ring form of the carbonate monomer
- compound: the reference number as referred to in the paper
- DFTB_barrier: barrier in kcal/mol, by the methods described in the paper
- DFT_barrier: barrier in kcal/mol, by the methods described in the paper
- solvent_name: solvent which was used implicitly in calculations

### Licence

This data is maintained under a MIT License as described in the LICENSE file.