This folder outlines all pertinent DFT calculations used for the publication.
/Folder PBE_Ethylene_OPT
Outlines energy optimisation for ethylene molecule to isolate binding energy of MOF-Ehtlyene complex. This was done at three different cut-off energies corresponding to the cut-offs used for each of the MOFs.
/PBE_HKUST1_Opt
//GEO_OPT
Folder contains DFT calculation for geometry optimisation of the MOF HKUST-1
//ADS_GEO_OPT
Folder contains DFT calculation for geometry optimisation of the MOF HKUST-1 + 2x Ethylene molecules, with Frameworks atoms fixed (excluding coppers)
//Profile
Folder contains DFT calculations for geometry optimisation of the MOF HKUST-1 + 2x Ethylene molecules at varying distances, with Frameworks atoms (excluding coppers) + 2x Ethylene molecules all fixed.
//TEST_ADS_GEO_OPT
Folder contains two DFT calculations for geometry optimisation of the MOF HKUST-1 + 2x Ethylene molecules, with all Frameworks atoms fixed and none fixed. This was done to compare binding energy with the case in which the only free frameworks atoms to relax were the coppers.
/PBE_MOF505_Opt
This folder follows the same layout as the PBE_HKUST1_Opt, with the exception not having a test folder for different relaxtion criteria, as this was already testing in the case of HKUST-1.e
/PBE_UMCM150_Opt
//GEO_OPT
Folder contains DFT calculation for geometry optimisation of the MOF UMCM-150
//ADS_GEO_OPT_Dimer
Folder contains DFT calculation for geometry optimisation of the MOF UMCM-150 + 2x Ethylene molecules adsorbed onto the copper dimer. All Frameworks atoms were unfixed.
//ADS_GEO_OPT_Trimer
Folder contains DFT calculation for geometry optimisation of the MOF UMCM-150 + 3x Ethylene molecules adsorbed onto the copper trimer. All Frameworks atoms were unfixed.
//Profile_Trimer
Folder contains DFT calculations for geometry optimisation of the MOF UMCM-150 + 3x Ethylene molecules at varying distances from the coppers on the trimer, with Frameworks atoms (excluding coppers) + 3x Ethylene molecules all fixed.