QMrxn20 Database
================

All geometries are stored as individual XYZ files in this folder structure:

  transition-states/rxn/label.xyz
  reactant-conformers/label/number.xyz  

  reactant-complex-constrained-conformers/rxn/label/number.xyz
  reactant-complex-unconstrained-conformers/rxn/label/number.xyz

  product-conformers/rxn/label/number.xyz

Folders
-------

transition-states
  Transition states for a given reaction.
reactant-conformers
  Reactants without Y, i.e. in the limit of infinite separation.
reactant-complex-constrained-conformers
  Reactants with Y, after constrained geometry optimization.
reactant-complex-unconstrained-conformers
  Reactants with Y, after unconstrained geometry optimization.
product-conformers
  Products for both reactions, i.e. in the limit of infinite separation.

Files
-----

All energies available are given as a single list 

  energies.txt

with the columns

  Name                  Possible entries           Example
  -----------------------------------------------------------------
  label                                            A_B_C_D_E_A
  reaction              e2 | sn2                   e2
  geometry              ts | r | rcc | rcu | pc	   rcu
  number                                           02
  filename                                         reactant-unconstrained-conformers/e2/A_B_C_D_E_A/02.xyz
  energy                Hartree                    -237.194529
  method                mp2 | hf | lccsd           mp2

and the following abbreviations
  ts    Transition state
  r     Reactant conformers
  rcc   Reactant complex constrained conformers
  rcu   Reactant complex unconstrained conformers
  pc    Product conformers
  mp2   MP2/6-311G(d)
  hf    HF/6-311G(d)//MP2/6-311G(d)
  lccsd DF-LCCSD/cc-pVTZ//MP2/6-311G(d)

Based on this list and machine learning predictions, activation energies have been calculated in the file

  barriers.txt

with the columns

  Name                  Possible entries           Example
  -----------------------------------------------------------------
  label                                            A_B_C_D_E_A
  reaction              e2 | sn2                   e2
  method                mp2 | hf | lccsd           mp2
  reactant              rcc | rcu                  rcu
  activation            kcal/mol                   42
  *_ts                  same as energies.txt for transition state
  *_r                   same as energies.txt for reactant

Note that rows without an entry for filename_r have their activation energy value inferred via ML as described in the paper.