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Interatomic forces breaking carbon-carbon bonds/DFTB/mio/ethane/ethane_131
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/3ob/isobutene12/isobuten...
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/mio/ethane/ethane_69
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/3ob/ethane/ethane_175
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/3ob/butane/butane_75
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/mio/butene12/butene12_181
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/pbc/isobutane/isobutane_3
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/3ob/isobutene12/isobuten...
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/mio/butene12/butene12_13
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/pbc/ethane/ethane_116
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/mio/ethene/ethene_141
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/mio/butane/butane_49
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/mio/isobutane/isobutane_191
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/mio/butene23/butene23_72
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/3ob/isobutene14/isobuten...
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/pbc/isobutene14/isobuten...
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/mio/ethane/ethane_97
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/LAMMPS/ReaxFF/butene23
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/pbc/butene12/butene12_33
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT -
Interatomic forces breaking carbon-carbon bonds/DFTB/3ob/butane/butane_174
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT