Data Files Accompanying: Highly accurate many-body potentials for simulations of N2O5 in water: benchmarks, development, and validation
Authors: Cruzeiro, Vinícius Wilian D.; Lambros, Eleftherios; Riera, Marc; Roy, Ronak; Paesani, Francesco; Götz, Andreas. W. 
Journal: Journal of Chemical Theory and Computation

Contact:
Andreas W. Goetz, agoetz@ucsd.edu, San Diego Supercomputer Center, University of California San Diego

Cite as:
Cruzeiro, V. W. D.; Lambros, E.; Riera, M.; Roy, R.; Paesani, F.; Götz, A. W. (2021): Data from: Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development and Validation. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE) Collection. UC San Diego Library Digital Collections.
DOI: https://doi.org/10.6075/J0KK99B6

Data folder content:

# benchmarks

Contains N2O5 monomer, (N2O5 + H2O) dimer, and (N2O5 + 2 H2O) trimer geometries in standard xyz format.
Coordinates are in units of Angstrom.
The csv file contains for these geometries for a range of density functional theory methods and CCSD(T) with different basis sets following data:
- monomer deformation (1B) energies  in Hartree
- dimer interaction (2B) energies in kcal/mol
- trimer 3B energies in kcal/mol

# clusters

Structures of the optimized clusters in standard xyz format, obtained at the level MP2/aug-cc-pVDZ or with MB-nrg(1B+2B+3B).
Coordinates are in units of Angstrom.

# test_sets and training_sets

Test and training sets consisting of N2O5 monomer, (N2O5 + H2O) dimer, and (N2O5 + 2 H2O) trimer geometries and associated 1B, 2B and 3B energies.
These are the test and training sets used in the MB-nrg model.
The comment line of each structure in the test and training sets contains its corresponding energy.
All energies are in units of kcal/mol.
Coordinates are in units of Angstrom.

*For 1B:
  - the 1B deformation energy is shown.
  - Energies computed with FNO-DF-CCSD(T)/CBS(aug-cc-pVTZ/aug-cc-pVTZ)

*For 2B:
  - the binding energy of the dimer is shown in the first
    column (energy of the dimer minus the energies of the monomers at
    their respective optimized geometry)
  - the second column shows the 2B interaction energy (energy of
    the dimer minus the energies of the monomers in the same
    conformation; BSSE correction was employed)
  - and the last two columns contain, respectively, the deformation
    energy of each monomer.
  - Energies computed with FNO-DF-CCSD(T)/CBS(aug-cc-pVTZ/aug-cc-pVTZ)

*For 3B:
  - the binding energy of the trimer is shown in the first column
    (energy of the trimer minus the energies of the monomers at their
    respective optimized geometry), 
  - the second column shows the 3B interaction energy (energy of the
    trimer minus the energies of the dimers plus the energies of the 
    monomers in the same conformation; BSSE correction was employed,
    i.e. all calculations were performed in the full trimer basis)
  - Energies computed with FNO-DF-CCSD(T)/aug-cc-pVDZ