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Interatomic forces breaking carbon-carbon bonds/DFTB/pbc/butane/butane_151
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/ethene/ethene_53
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/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/ethane/ethane_246
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_34
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/butane/butane_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/pbc/ethane/ethane_128
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/ethene/ethene_120
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_205
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/pbc/butene23/butene23_45
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/pbc/butene12/butene12_144
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_157
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/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/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/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/ethane/ethane_150
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/butene12/butene12_123
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT