Frontend Properties

The basic structure for a molecule entry in the D³TaLES database is described in the Data Structure section. As noted there, the frontend database structure centers around individual molecules. Each molecule entry contains five basic property categories: mol_info, mol_characterization, species_characterization, synthesis, and related_literature. The following tables list the individual properties within each category.

Interactively Visualize the Frontend Database Schema

Properties as Arrays

It is important to note that for all properties the value is an array. Each property array may contain multiple instances of the said property. For example, species_characteristics.groundState.homo_lumo_gap may contain two HOMO-LUMO gap entries. One may be for the species in the gas phase, while the other may be for the species solvated in acetonitrile.

Mol Information

Basic information generated for a molecule.

Note about mol_info properties: All mol_info properties are generated without quantum chemical calculations. For properties generated with quantum chemical calculations (e.g., optimized geometries or energies), search mol_characterization and species_characterization properties.

To Visualize the Schema for these properties, click here

Property	Description	Data Type
smiles	SMILES representation of a molecule	string
selfies	SELFIES representation of a molecule	string
inchi	InChi string representation of the molecule	string
inchi_key	Hashed InChi string of the molecule	string
iupac_name	IUPAC name of the molecule	string
synonyms	Synonymous names of the molecule	array
source_group	The source of the original molecular structure	string
init_structure	Initial starting xyz structure for calculations	string
molecular_formula	Molecular formula for molecule	string
groundState_charge	Charge of the ground state molecule	number
groundState_spin	Spin multiplicity of the ground state molecule	number
number_of_atoms	Number of atoms in the molecule	integer
molecular_weight	Molecular weight of the molecule in g/mol	number
sa_score	Synthetic accessibility (SA) score (https://doi.org/doi:10.1186/1758-2946-1-8) for a SMILES string using the RDKit SA score implementation, sascorer	number
d2_image	2 dimensional image of the molecule	string
state_of_matter	Molecule's state of matter (solid, liquid, etc.) at room temperature	string
intended_use	Classification of molecule as catholyte, anolyte, or bipolar	string

Molecular Characterization

Computational properties pertaining to the molecule (such as redox potential or reorganization energy)

To Visualize the Schema for these properties, click here

Property	Description	Data Type
relaxation_groundState_cation1	Relaxation energy of the +1 cation from the ground state geometry to the +1 cation geometry	array
relaxation_cation1_groundState	Relaxation energy of the ground state from the +1 cation geometry to the ground state geometry	array
relaxation_groundState_anion1	Relaxation energy of the -1 anion from the ground state geometry to the -1 anion geometry	array
relaxation_anion1_groundState	Relaxation energy of the ground state from the -1 anion geometry to the ground state geometry	array
vertical_ionization_energy	Vertical ionization energy of the molecule	array
vertical_ionization_energy_2	Second vertical ionization energy of the molecule	array
vertical_electron_affinity	Vertical electron affinity energy of the molecule	array
vertical_electron_affinity_2	Second vertical electron affinity energy of the molecule	array
adiabatic_ionization_energy	Adiabatic ionization energy of the molecule	array
adiabatic_ionization_energy_2	Second adiabatic ionization energy of the molecule	array
adiabatic_electron_affinity	Adiabatic electron affinity energy of the molecule	array
adiabatic_electron_affinity_2	Second adiabatic electron affinity energy of the molecule	array
oxidation_potential	Oxidation potential of the molecule	array
reduction_potential	Reduction potential of the molecule	array
rmsd_groundState_cation1	The root mean square difference (RMSD) between the ground state and cation 1 geometries, Kabsch algorithm	array
rmsd_cation1_cation2	The root mean square difference (RMSD) between the cation 1 and cation 2 geometries, Kabsch algorithm	array
rmsd_groundState_anion1	The root mean square difference (RMSD) between the ground state and anion 1 geometries, Kabsch algorithm	array
rmsd_anion1_anion2	The root mean square difference (RMSD) between the anion 1 and anion 2 geometries, Kabsch algorithm	array
hole_reorganization_energy	Reorganization energy of cation hole for the molecule	array
electron_reorganization_energy	Reorganization energy of anion electron for the molecule	array
omega	Tuned omega parameter for long ranged corrected functional	array

Species Characterization

Computational properties pertaining to a charge species of the molecule (such as ground state energy or cation HOMO LUMO gap). Species Characterizations were preformed for the following molecule species: groundState, cation1, and cation2.

To Visualize the Schema for these properties, click here

Property	Description	Data Type
charge	Electronic charge on the species	number
spin_multiplicity	Spin multiplicity of the species	integer
is_groundState	Whether this charge is the ground state charge	boolean
geometry	Description of the species geometry	array
globular_volume	Globular volume, most likely in units of cubic Angstroms	array
radical_buried_vol	Buried volume at the maximum fractional spin. Units: A^3	array
radical_spin	The fractional spin positioned on the radial. Units: % as decimal	array
radical_stability_score	Score for radical stability from Chem. Sci., 2021, 12, 13158–13166	array
homo	Highest occupied molecular orbital. Units: eV	array
homo_1	Second highest occupied molecular orbital. Units: eV	array
lumo	Lowest unoccupied molecular orbital. Units: eV	array
lumo_1	Second lowest unoccupied molecular orbital. Units: eV	array
homo_lumo_gap	Difference between HOMO and LUMO	array
dipole_moment	The X, Y, and Z dipole components of electric dipole moment. Units: Debye	array
solvation_energy	Difference between gas phase energy and solvated energy	array
solubility	The maximum amount of a species that can be dissolved in a given solvent	array
singlet_states	Species singlet excited states	array
triplet_states	Species triplet excited states	array
spectra	UV Vis spectral data for the species	array

Experiment

Experiment IDs

List of experiment IDs associated with the molecule (backend database IDs).

Molecular Characterization

Computational properties pertaining to the molecule (such as redox potential or charge transfer rate)

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Property	Description	Data Type
oxidation_potential	Oxidation potential of the molecule	array
reduction_potential	Reduction potential of the molecule	array
solubility	Measure of how soluble the molecule is in a given solvent	array
stability	Measure of how stable the molecule is in a given solvent	array
conductivity	Measure of the molecule's conductance relative to its concentration	array
diffusion_coefficient	Diffusion coefficient using Randles-Scidwick equation, default cm^2/s	array
charge_transfer_rate	Rate of charge transfer in solution, default cm/s	array

Species Characterization

Experimental properties pertaining to a charge species of the molecule (such as ground state energy or cation HOMO LUMO gap). Species Characterizations were preformed for the following molecule species: groundState, cation1, and cation2.

To Visualize the Schema for these properties, click here

Property	Description	Data Type
charge	Electronic charge on the species	number
spin_multiplicity	Spin multiplicity of the species	integer
is_groundState	Whether this charge is the ground state charge	boolean
homo_lumo_gap	Difference between HOMO and LUMO	array
dipole_moment	The X, Y, and Z dipole components of electric dipole moment. Units: Debye	array
solubility	The maximum amount of a species that can be dissolved in a given solvent	array
spectra	UV Vis spectral data for the species	array
melting_point	The temperature at which the species's state changes from solid to liquid	array
viscosity	How viscous the species is in liquid form	array

Synthesis

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Property	Description	Data Type

Related Literature

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