Bond changes for reaction and reaction energies for a few selected functionals with TZP basis for the molecules. This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986</p
This csv file contains the indices of the molecules of the QM9 dataset and a unique index of each of...
databases of metal-ligand bond lengths and atomic ionization potentials. The molecules used for bond...
A series of TF4 and ZF5 molecules (T = Si, Ge, Sn and Z = P, As, Sb) were allowed to engage in tetre...
This dataset contains the bond types and numbers of each bond of each molecule. It also contains the...
This zip file contains the log files corresponding to the 76 XC energies. The log files contains sin...
This dataset contains the log files from single-point energy calculations using DFT/TZP method using...
Most organic transformation involves cleavage and formation of various covalent bonds, and naturally...
This csv file contains atomization energies of the molecules with TZP, SZ, and DZP basis sets. The d...
Głównym celem pracy był opis zmian struktury elektronowej wzdłuż ścieżek reakcji IRC, w szczególnoś...
The energy change per electron in a chemical or physical transformation, ΔE/n, may be expressed as Δ...
Characterisation data for novel compounds reported and mechanistic studies This file contains the...
List of the most significantly changing hydrogen bonds in the course of the MUMO simulations.</p
Q-Chem output files, extracted SMILES, activation energies, and enthalpies of formation for 16,452 B...
Chemical reactions involve ordinarily the breaking of bonds in the reacting molecules and the format...
These data are an add-on to the data available here. All of the reactions described in the following...
This csv file contains the indices of the molecules of the QM9 dataset and a unique index of each of...
databases of metal-ligand bond lengths and atomic ionization potentials. The molecules used for bond...
A series of TF4 and ZF5 molecules (T = Si, Ge, Sn and Z = P, As, Sb) were allowed to engage in tetre...
This dataset contains the bond types and numbers of each bond of each molecule. It also contains the...
This zip file contains the log files corresponding to the 76 XC energies. The log files contains sin...
This dataset contains the log files from single-point energy calculations using DFT/TZP method using...
Most organic transformation involves cleavage and formation of various covalent bonds, and naturally...
This csv file contains atomization energies of the molecules with TZP, SZ, and DZP basis sets. The d...
Głównym celem pracy był opis zmian struktury elektronowej wzdłuż ścieżek reakcji IRC, w szczególnoś...
The energy change per electron in a chemical or physical transformation, ΔE/n, may be expressed as Δ...
Characterisation data for novel compounds reported and mechanistic studies This file contains the...
List of the most significantly changing hydrogen bonds in the course of the MUMO simulations.</p
Q-Chem output files, extracted SMILES, activation energies, and enthalpies of formation for 16,452 B...
Chemical reactions involve ordinarily the breaking of bonds in the reacting molecules and the format...
These data are an add-on to the data available here. All of the reactions described in the following...
This csv file contains the indices of the molecules of the QM9 dataset and a unique index of each of...
databases of metal-ligand bond lengths and atomic ionization potentials. The molecules used for bond...
A series of TF4 and ZF5 molecules (T = Si, Ge, Sn and Z = P, As, Sb) were allowed to engage in tetre...
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