-
Interatomic forces breaking carbon-carbon bonds/DFTB/3ob/butane/butane_169
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/mio/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 -
Interatomic forces breaking carbon-carbon bonds/DFTB/pbc/butene12/butene12_158
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/3ob/ethene/ethene_44
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/butene12/butene12_111
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_94
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_29
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/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/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/isobutane/isobutane_122
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_90
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_101
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/butene23/butene23_98
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/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/ethene/ethene_188
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_211
Collection of raw data, molecular geometry and script files for LAMMPS, Gaussian, GULP and DTFB used to generate the data. Includes a README.TXT