Propargylation_ML_data.zip
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Propargylation_ML_data
ActivationEnergiesPredictions.csv
57.5 kB
DFTEnergies.csv
37.7 kB
DFTgeomInt2
1a_R_Me_R_bp1.xyz
2.8 kB
1a_R_Me_R_bp2.xyz
2.8 kB
1a_R_Me_R_bp3.xyz
2.8 kB
1a_R_Me_R_bp4.xyz
2.8 kB
1a_R_Me_R_bp5.xyz
2.8 kB
1a_R_Me_S_bp1.xyz
2.8 kB
1a_R_Me_S_bp2.xyz
2.8 kB
1a_R_Me_S_bp3.xyz
2.8 kB
1a_R_Me_S_bp4.xyz
2.8 kB
1a_R_Me_S_bp5.xyz
2.8 kB
1a_R_bp1.xyz
2.5 kB
1a_R_bp2.xyz
2.5 kB
1a_R_bp3.xyz
2.5 kB
1a_R_bp4.xyz
2.5 kB
1a_R_bp5.xyz
2.5 kB
1a_S_bp1.xyz
2.5 kB
1a_S_bp2.xyz
2.5 kB
1a_S_bp3.xyz
2.5 kB
1a_S_bp4.xyz
2.5 kB
1a_S_bp5.xyz
2.5 kB
1b_R_bp1.xyz
2.5 kB
1b_R_bp2.xyz
2.5 kB
1b_R_bp3.xyz
2.5 kB
1b_R_bp4.xyz
2.5 kB
1b_R_bp5.xyz
2.5 kB
1b_S_bp1.xyz
2.5 kB
1b_S_bp2.xyz
2.5 kB
1b_S_bp3.xyz
2.5 kB
1b_S_bp4.xyz
2.5 kB
1b_S_bp5.xyz
2.5 kB
1c_R_bp1.xyz
2.5 kB
1c_R_bp2.xyz
2.5 kB
1c_R_bp3.xyz
2.5 kB
1c_R_bp4.xyz
2.5 kB
1c_R_bp5.xyz
2.5 kB
1c_S_bp1.xyz
2.5 kB
1c_S_bp2.xyz
2.5 kB
1c_S_bp3.xyz
2.5 kB
1c_S_bp4.xyz
2.5 kB
1c_S_bp5.xyz
2.5 kB
1d_R_bp1.xyz
2.8 kB
1d_R_bp2.xyz
2.8 kB
1d_R_bp3.xyz
2.8 kB
1d_R_bp4.xyz
2.8 kB
1d_R_bp5.xyz
2.8 kB
1d_S_bp1.xyz
2.8 kB
1d_S_bp2.xyz
2.8 kB
1d_S_bp3.xyz
2.8 kB
1d_S_bp4.xyz
2.8 kB
1d_S_bp5.xyz
2.8 kB
1e_R_bp1.xyz
2.8 kB
1e_R_bp2.xyz
2.8 kB
1e_R_bp3.xyz
2.8 kB
1e_R_bp4.xyz
2.8 kB
1e_R_bp5.xyz
2.8 kB
1e_S_bp1.xyz
2.8 kB
1e_S_bp2.xyz
2.8 kB
1e_S_bp3.xyz
2.8 kB
1e_S_bp4.xyz
2.8 kB
1e_S_bp5.xyz
2.8 kB
1f_R_bp1.xyz
3.5 kB
1f_R_bp3.xyz
3.5 kB
1f_R_bp4.xyz
3.5 kB
1f_R_bp5.xyz
3.5 kB
1f_S_bp1.xyz
3.5 kB
1f_S_bp3.xyz
3.5 kB
1f_S_bp4.xyz
3.5 kB
1f_S_bp5.xyz
3.5 kB
1g_R_bp1.xyz
3.8 kB
1g_R_bp2.xyz
3.8 kB
1g_R_bp3.xyz
3.8 kB
1g_R_bp4.xyz
3.8 kB
1g_R_bp5.xyz
3.8 kB
1g_S_bp1.xyz
3.8 kB
1g_S_bp2.xyz
3.8 kB
1g_S_bp3.xyz
3.8 kB
1g_S_bp4.xyz
3.8 kB
1g_S_bp5.xyz
3.8 kB
1h_R_bp1.xyz
2.7 kB
1h_R_bp2.xyz
2.7 kB
1h_R_bp3.xyz
2.7 kB
1h_R_bp4.xyz
2.7 kB
1h_R_bp5.xyz
2.7 kB
1h_S_bp1.xyz
2.7 kB
1h_S_bp2.xyz
2.7 kB
1h_S_bp3.xyz
2.7 kB
1h_S_bp4.xyz
2.7 kB
1h_S_bp5.xyz
2.7 kB
1i_R_bp1.xyz
2.6 kB
1i_R_bp2.xyz
2.6 kB
1i_R_bp3.xyz
2.6 kB
1i_R_bp4.xyz
2.6 kB
1i_R_bp5.xyz
2.6 kB
1i_S_bp1.xyz
2.6 kB
1i_S_bp2.xyz
2.6 kB
1i_S_bp3.xyz
2.6 kB
1i_S_bp4.xyz
2.6 kB
1i_S_bp5.xyz
2.6 kB
1j_R_bp1.xyz
3.6 kB
1j_R_bp2.xyz
3.6 kB
1j_R_bp3.xyz
3.6 kB
1j_R_bp4.xyz
3.6 kB
1j_R_bp5.xyz
3.6 kB
1j_S_bp1.xyz
3.6 kB
1j_S_bp2.xyz
3.6 kB
1j_S_bp3.xyz
3.6 kB
1j_S_bp4.xyz
3.6 kB
1j_S_bp5.xyz
3.6 kB
2a_R_Me_R_bp1.xyz
3.9 kB
2a_R_Me_R_bp2.xyz
3.9 kB
2a_R_Me_R_bp3.xyz
3.9 kB
2a_R_Me_R_bp4.xyz
3.9 kB
2a_R_Me_R_bp5.xyz
3.9 kB
2a_R_Me_S_bp1.xyz
3.9 kB
2a_R_Me_S_bp2.xyz
3.9 kB
2a_R_Me_S_bp3.xyz
3.9 kB
2a_R_Me_S_bp4.xyz
3.9 kB
2a_R_Me_S_bp5.xyz
3.9 kB
2a_R_bp1.xyz
3.6 kB
2a_R_bp2.xyz
3.6 kB
2a_R_bp3.xyz
3.6 kB
2a_R_bp4.xyz
3.6 kB
2a_R_bp5.xyz
3.6 kB
2a_S_bp1.xyz
3.6 kB
2a_S_bp2.xyz
3.6 kB
2a_S_bp3.xyz
3.6 kB
2a_S_bp4.xyz
3.6 kB
2a_S_bp5.xyz
3.6 kB
2b_R_Me_R_bp1.xyz
3.9 kB
2b_R_Me_R_bp2.xyz
3.9 kB
2b_R_Me_R_bp3.xyz
3.9 kB
2b_R_Me_R_bp4.xyz
3.9 kB
2b_R_Me_R_bp5.xyz
3.9 kB
2b_R_Me_S_bp1.xyz
3.9 kB
2b_R_Me_S_bp2.xyz
3.9 kB
2b_R_Me_S_bp3.xyz
3.9 kB
2b_R_Me_S_bp4.xyz
3.9 kB
2b_R_Me_S_bp5.xyz
3.9 kB
2b_R_bp1.xyz
3.6 kB
2b_R_bp2.xyz
3.6 kB
2b_R_bp3.xyz
3.6 kB
2b_R_bp4.xyz
3.6 kB
2b_R_bp5.xyz
3.6 kB
2b_S_bp1.xyz
3.6 kB
2b_S_bp2.xyz
3.6 kB
2b_S_bp3.xyz
3.6 kB
2b_S_bp4.xyz
3.6 kB
2b_S_bp5.xyz
3.6 kB
2c_R_Me_R_bp1.xyz
3.9 kB
2c_R_Me_R_bp2.xyz
3.9 kB
2c_R_Me_R_bp3.xyz
3.9 kB
2c_R_Me_R_bp4.xyz
3.9 kB
2c_R_Me_R_bp5.xyz
3.9 kB
2c_R_Me_S_bp1.xyz
3.9 kB
2c_R_Me_S_bp2.xyz
3.9 kB
2c_R_Me_S_bp3.xyz
3.9 kB
2c_R_Me_S_bp4.xyz
3.9 kB
2c_R_Me_S_bp5.xyz
3.9 kB
2c_R_bp1.xyz
3.6 kB
2c_R_bp2.xyz
3.6 kB
2c_R_bp3.xyz
3.6 kB
2c_R_bp4.xyz
3.6 kB
2c_R_bp5.xyz
3.6 kB
2c_S_bp1.xyz
3.6 kB
2c_S_bp2.xyz
3.6 kB
2c_S_bp3.xyz
3.6 kB
2c_S_bp4.xyz
3.6 kB
2c_S_bp5.xyz
3.6 kB
2d_R_bp1.xyz
3.9 kB
2d_R_bp2.xyz
3.9 kB
2d_R_bp3.xyz
3.9 kB
2d_R_bp4.xyz
3.9 kB
2d_R_bp5.xyz
3.9 kB
2d_S_bp1.xyz
3.9 kB
2d_S_bp2.xyz
3.9 kB
2d_S_bp3.xyz
3.9 kB
2d_S_bp4.xyz
3.9 kB
2d_S_bp5.xyz
3.9 kB
2e_R_Me_R_bp1.xyz
4.2 kB
2e_R_Me_R_bp2.xyz
4.2 kB
2e_R_Me_R_bp3.xyz
4.2 kB
2e_R_Me_R_bp4.xyz
4.2 kB
2e_R_Me_R_bp5.xyz
4.2 kB
2e_R_Me_S_bp1.xyz
4.2 kB
2e_R_Me_S_bp2.xyz
4.2 kB
2e_R_Me_S_bp3.xyz
4.2 kB
2e_R_Me_S_bp4.xyz
4.2 kB
2e_R_Me_S_bp5.xyz
4.2 kB
2e_R_bp1.xyz
3.9 kB
2e_R_bp2.xyz
3.9 kB
2e_R_bp3.xyz
3.9 kB
2e_R_bp4.xyz
3.9 kB
2e_R_bp5.xyz
3.9 kB
2e_S_bp1.xyz
3.9 kB
2e_S_bp2.xyz
3.9 kB
2e_S_bp3.xyz
3.9 kB
2e_S_bp4.xyz
3.9 kB
2e_S_bp5.xyz
3.9 kB
2f_R_bp1.xyz
4.6 kB
2f_R_bp2.xyz
4.6 kB
2f_R_bp3.xyz
4.6 kB
2f_R_bp4.xyz
4.6 kB
2f_R_bp5.xyz
4.6 kB
2f_S_bp1.xyz
4.6 kB
2f_S_bp2.xyz
4.6 kB
2f_S_bp3.xyz
4.6 kB
2f_S_bp4.xyz
4.6 kB
2f_S_bp5.xyz
4.6 kB
2g_R_bp1.xyz
4.9 kB
2g_R_bp2.xyz
4.9 kB
2g_R_bp3.xyz
4.9 kB
2g_R_bp4.xyz
4.9 kB
2g_R_bp5.xyz
4.9 kB
2g_S_bp1.xyz
4.9 kB
2g_S_bp2.xyz
4.9 kB
2g_S_bp3.xyz
4.9 kB
2g_S_bp4.xyz
4.9 kB
2g_S_bp5.xyz
4.9 kB
2h_R_Me_R_bp1.xyz
4.1 kB
2h_R_Me_R_bp2.xyz
4.1 kB
2h_R_Me_R_bp3.xyz
4.1 kB
2h_R_Me_R_bp4.xyz
4.1 kB
2h_R_Me_R_bp5.xyz
4.1 kB
2h_R_Me_S_bp1.xyz
4.1 kB
2h_R_Me_S_bp2.xyz
4.1 kB
2h_R_Me_S_bp3.xyz
4.1 kB
2h_R_Me_S_bp4.xyz
4.1 kB
2h_R_Me_S_bp5.xyz
4.1 kB
2h_R_bp1.xyz
3.8 kB
2h_R_bp2.xyz
3.8 kB
2h_R_bp3.xyz
3.8 kB
2h_R_bp4.xyz
3.8 kB
2h_R_bp5.xyz
3.8 kB
2h_S_bp1.xyz
3.8 kB
2h_S_bp2.xyz
3.8 kB
2h_S_bp3.xyz
3.8 kB
2h_S_bp4.xyz
3.8 kB
2h_S_bp5.xyz
3.8 kB
2i_R_Me_R_bp1.xyz
4.0 kB
2i_R_Me_R_bp2.xyz
4.0 kB
2i_R_Me_R_bp3.xyz
4.0 kB
2i_R_Me_R_bp4.xyz
4.0 kB
2i_R_Me_R_bp5.xyz
4.0 kB
2i_R_Me_S_bp1.xyz
4.0 kB
2i_R_Me_S_bp2.xyz
4.0 kB
2i_R_Me_S_bp3.xyz
4.0 kB
2i_R_Me_S_bp4.xyz
4.0 kB
2i_R_Me_S_bp5.xyz
4.0 kB
2i_R_bp1.xyz
3.7 kB
2i_R_bp2.xyz
3.7 kB
2i_R_bp3.xyz
3.7 kB
2i_R_bp4.xyz
3.7 kB
2i_R_bp5.xyz
3.7 kB
2i_S_bp1.xyz
3.7 kB
2i_S_bp2.xyz
3.7 kB
2i_S_bp3.xyz
3.7 kB
2i_S_bp4.xyz
3.7 kB
2i_S_bp5.xyz
3.7 kB
2j_R_bp1.xyz
4.7 kB
2j_R_bp2.xyz
4.7 kB
2j_R_bp3.xyz
4.7 kB
2j_R_bp4.xyz
4.7 kB
2j_R_bp5.xyz
4.7 kB
2j_S_bp1.xyz
4.7 kB
2j_S_bp2.xyz
4.7 kB
2j_S_bp3.xyz
4.7 kB
2j_S_bp4.xyz
4.7 kB
2j_S_bp5.xyz
4.7 kB
3a_R_Me_R_bp1.xyz
3.2 kB
3a_R_Me_R_bp2.xyz
3.2 kB
3a_R_Me_R_bp3.xyz
3.2 kB
3a_R_Me_R_bp4.xyz
3.2 kB
3a_R_Me_R_bp5.xyz
3.2 kB
3a_R_Me_S_bp1.xyz
3.2 kB
3a_R_Me_S_bp2.xyz
3.2 kB
3a_R_Me_S_bp3.xyz
3.2 kB
3a_R_Me_S_bp4.xyz
3.2 kB
3a_R_Me_S_bp5.xyz
3.2 kB
3a_R_bp1.xyz
3.8 kB
3a_R_bp2.xyz
3.8 kB
3a_R_bp3.xyz
3.8 kB
3a_R_bp4.xyz
3.8 kB
3a_R_bp5.xyz
3.8 kB
3a_S_bp1.xyz
3.8 kB
3a_S_bp2.xyz
3.8 kB
3a_S_bp3.xyz
3.8 kB
3a_S_bp4.xyz
3.8 kB
3a_S_bp5.xyz
3.8 kB
3b_R_Me_R_bp1.xyz
4.1 kB
3b_R_Me_R_bp2.xyz
4.1 kB
3b_R_Me_R_bp3.xyz
4.1 kB
3b_R_Me_R_bp4.xyz
4.1 kB
3b_R_Me_R_bp5.xyz
4.1 kB
3b_R_Me_S_bp1.xyz
4.1 kB
3b_R_Me_S_bp2.xyz
4.1 kB
3b_R_Me_S_bp3.xyz
4.1 kB
3b_R_Me_S_bp4.xyz
4.1 kB
3b_R_Me_S_bp5.xyz
4.1 kB
3b_R_bp1.xyz
3.8 kB
3b_R_bp2.xyz
3.8 kB
3b_R_bp3.xyz
3.8 kB
3b_R_bp4.xyz
3.8 kB
3b_R_bp5.xyz
3.8 kB
3b_S_bp1.xyz
3.8 kB
3b_S_bp2.xyz
3.8 kB
3b_S_bp3.xyz
3.8 kB
3b_S_bp4.xyz
3.8 kB
3b_S_bp5.xyz
3.8 kB
3c_R_Me_R_bp1.xyz
4.1 kB
3c_R_Me_R_bp2.xyz
4.1 kB
3c_R_Me_R_bp3.xyz
4.1 kB
3c_R_Me_R_bp4.xyz
4.1 kB
3c_R_Me_R_bp5.xyz
4.1 kB
3c_R_Me_S_bp1.xyz
4.1 kB
3c_R_Me_S_bp2.xyz
4.1 kB
3c_R_Me_S_bp3.xyz
4.1 kB
3c_R_Me_S_bp4.xyz
4.1 kB
3c_R_Me_S_bp5.xyz
4.1 kB
3c_R_bp1.xyz
3.8 kB
3c_R_bp2.xyz
3.8 kB
3c_R_bp3.xyz
3.8 kB
3c_R_bp4.xyz
3.8 kB
3c_R_bp5.xyz
3.8 kB
3c_S_bp1.xyz
3.8 kB
3c_S_bp2.xyz
3.8 kB
3c_S_bp3.xyz
3.8 kB
3c_S_bp4.xyz
3.8 kB
3c_S_bp5.xyz
3.8 kB
3d_R_bp1.xyz
4.1 kB
3d_R_bp2.xyz
4.1 kB
3d_R_bp3.xyz
4.1 kB
3d_R_bp4.xyz
4.1 kB
3d_R_bp5.xyz
4.1 kB
3d_S_bp1.xyz
4.1 kB
3d_S_bp2.xyz
4.1 kB
3d_S_bp3.xyz
4.1 kB
3d_S_bp4.xyz
4.1 kB
3d_S_bp5.xyz
4.1 kB
3e_R_Me_R_bp1.xyz
4.5 kB
3e_R_Me_R_bp2.xyz
4.5 kB
3e_R_Me_R_bp3.xyz
4.5 kB
3e_R_Me_R_bp4.xyz
4.5 kB
3e_R_Me_R_bp5.xyz
4.5 kB
3e_R_Me_S_bp1.xyz
4.5 kB
3e_R_Me_S_bp2.xyz
4.5 kB
3e_R_Me_S_bp3.xyz
4.5 kB
3e_R_Me_S_bp4.xyz
4.5 kB
3e_R_Me_S_bp5.xyz
4.5 kB
3e_R_bp2.xyz
4.1 kB
3e_R_bp3.xyz
4.1 kB
3e_R_bp4.xyz
4.1 kB
3e_R_bp5.xyz
4.1 kB
3e_S_bp2.xyz
4.1 kB
3e_S_bp3.xyz
4.1 kB
3e_S_bp4.xyz
4.1 kB
3e_S_bp5.xyz
4.1 kB
3f_R_bp1.xyz
4.8 kB
3f_R_bp2.xyz
4.8 kB
3f_R_bp3.xyz
4.8 kB
3f_R_bp4.xyz
4.8 kB
3f_R_bp5.xyz
4.8 kB
3f_S_bp1.xyz
4.8 kB
3f_S_bp2.xyz
4.8 kB
3f_S_bp3.xyz
4.8 kB
3f_S_bp4.xyz
4.8 kB
3f_S_bp5.xyz
4.8 kB
3h_R_Me_R_bp1.xyz
4.3 kB
3h_R_Me_R_bp2.xyz
4.3 kB
3h_R_Me_R_bp3.xyz
4.3 kB
3h_R_Me_R_bp4.xyz
4.3 kB
3h_R_Me_R_bp5.xyz
4.3 kB
3h_R_Me_S_bp1.xyz
4.3 kB
3h_R_Me_S_bp2.xyz
4.3 kB
3h_R_Me_S_bp3.xyz
4.3 kB
3h_R_Me_S_bp4.xyz
4.3 kB
3h_R_Me_S_bp5.xyz
4.3 kB
3h_R_bp1.xyz
4.0 kB
3h_R_bp2.xyz
4.0 kB
3h_R_bp3.xyz
4.0 kB
3h_R_bp4.xyz
4.0 kB
3h_R_bp5.xyz
4.0 kB
3h_S_bp1.xyz
4.0 kB
3h_S_bp2.xyz
4.0 kB
3h_S_bp3.xyz
4.0 kB
3h_S_bp4.xyz
4.0 kB
3h_S_bp5.xyz
4.0 kB
3i_R_Me_R_bp1.xyz
4.2 kB
3i_R_Me_R_bp2.xyz
4.2 kB
3i_R_Me_R_bp3.xyz
4.2 kB
3i_R_Me_R_bp4.xyz
4.2 kB
3i_R_Me_R_bp5.xyz
4.2 kB
3i_R_Me_S_bp1.xyz
4.2 kB
3i_R_Me_S_bp2.xyz
4.2 kB
3i_R_Me_S_bp3.xyz
4.2 kB
3i_R_Me_S_bp4.xyz
4.2 kB
3i_R_Me_S_bp5.xyz
4.2 kB
3i_R_bp1.xyz
3.9 kB
3i_R_bp2.xyz
3.9 kB
3i_R_bp3.xyz
3.9 kB
3i_R_bp4.xyz
3.9 kB
3i_R_bp5.xyz
3.9 kB
3i_S_bp1.xyz
3.9 kB
3i_S_bp2.xyz
3.9 kB
3i_S_bp3.xyz
3.9 kB
3i_S_bp4.xyz
3.9 kB
3i_S_bp5.xyz
3.9 kB
3j_R_bp1.xyz
4.9 kB
3j_R_bp3.xyz
4.9 kB
3j_R_bp4.xyz
4.9 kB
3j_R_bp5.xyz
4.9 kB
3j_S_bp1.xyz
4.9 kB
3j_S_bp3.xyz
4.9 kB
3j_S_bp4.xyz
4.9 kB
3j_S_bp5.xyz
4.9 kB
4a_R_Me_R_bp1.xyz
3.5 kB
4a_R_Me_R_bp2.xyz
3.5 kB
4a_R_Me_R_bp3.xyz
3.5 kB
4a_R_Me_R_bp4.xyz
3.5 kB
4a_R_Me_R_bp5.xyz
3.5 kB
4a_R_Me_S_bp1.xyz
3.5 kB
4a_R_Me_S_bp2.xyz
3.5 kB
4a_R_Me_S_bp3.xyz
3.5 kB
4a_R_Me_S_bp4.xyz
3.5 kB
4a_R_Me_S_bp5.xyz
3.5 kB
4a_R_bp1.xyz
3.2 kB
4a_R_bp2.xyz
3.2 kB
4a_R_bp3.xyz
3.2 kB
4a_R_bp4.xyz
3.2 kB
4a_R_bp5.xyz
3.2 kB
4a_S_bp1.xyz
3.2 kB
4a_S_bp2.xyz
3.2 kB
4a_S_bp3.xyz
3.2 kB
4a_S_bp4.xyz
3.2 kB
4a_S_bp5.xyz
3.2 kB
4b_R_bp1.xyz
3.2 kB
4b_R_bp2.xyz
3.2 kB
4b_R_bp3.xyz
3.2 kB
4b_R_bp4.xyz
3.2 kB
4b_R_bp5.xyz
3.2 kB
4b_S_bp1.xyz
3.2 kB
4b_S_bp2.xyz
3.2 kB
4b_S_bp3.xyz
3.2 kB
4b_S_bp4.xyz
3.2 kB
4b_S_bp5.xyz
3.2 kB
4c_R_bp1.xyz
3.2 kB
4c_R_bp2.xyz
3.2 kB
4c_R_bp3.xyz
3.2 kB
4c_R_bp4.xyz
3.2 kB
4c_R_bp5.xyz
3.2 kB
4c_S_bp1.xyz
3.2 kB
4c_S_bp2.xyz
3.2 kB
4c_S_bp3.xyz
3.2 kB
4c_S_bp4.xyz
3.2 kB
4c_S_bp5.xyz
3.2 kB
4d_R_bp1.xyz
3.5 kB
4d_R_bp2.xyz
3.5 kB
4d_R_bp3.xyz
3.5 kB
4d_R_bp4.xyz
3.5 kB
4d_R_bp5.xyz
3.5 kB
4d_S_bp1.xyz
3.5 kB
4d_S_bp2.xyz
3.5 kB
4d_S_bp3.xyz
3.5 kB
4d_S_bp4.xyz
3.5 kB
4d_S_bp5.xyz
3.5 kB
4e_R_bp1.xyz
3.5 kB
4e_R_bp2.xyz
3.5 kB
4e_R_bp3.xyz
3.5 kB
4e_R_bp4.xyz
3.5 kB
4e_R_bp5.xyz
3.5 kB
4e_S_bp1.xyz
3.5 kB
4e_S_bp2.xyz
3.5 kB
4e_S_bp3.xyz
3.5 kB
4e_S_bp4.xyz
3.5 kB
4e_S_bp5.xyz
3.5 kB
4f_R_bp1.xyz
4.1 kB
4f_R_bp2.xyz
4.1 kB
4f_R_bp3.xyz
4.1 kB
4f_R_bp4.xyz
4.1 kB
4f_R_bp5.xyz
4.1 kB
4f_S_bp1.xyz
4.1 kB
4f_S_bp2.xyz
4.1 kB
4f_S_bp3.xyz
4.1 kB
4f_S_bp4.xyz
4.1 kB
4f_S_bp5.xyz
4.1 kB
4g_R_bp1.xyz
4.5 kB
4g_R_bp2.xyz
4.5 kB
4g_R_bp3.xyz
4.5 kB
4g_R_bp4.xyz
4.5 kB
4g_R_bp5.xyz
4.5 kB
4g_S_bp1.xyz
4.5 kB
4g_S_bp2.xyz
4.5 kB
4g_S_bp3.xyz
4.5 kB
4g_S_bp4.xyz
4.5 kB
4g_S_bp5.xyz
4.5 kB
4h_R_bp1.xyz
3.4 kB
4h_R_bp2.xyz
3.4 kB
4h_R_bp3.xyz
3.4 kB
4h_R_bp4.xyz
3.4 kB
4h_R_bp5.xyz
3.4 kB
4h_S_bp1.xyz
3.4 kB
4h_S_bp2.xyz
3.4 kB
4h_S_bp3.xyz
3.4 kB
4h_S_bp4.xyz
3.4 kB
4h_S_bp5.xyz
3.4 kB
4i_R_bp1.xyz
3.3 kB
4i_R_bp2.xyz
3.3 kB
4i_R_bp3.xyz
3.3 kB
4i_R_bp4.xyz
3.3 kB
4i_R_bp5.xyz
3.3 kB
4i_S_bp1.xyz
3.3 kB
4i_S_bp2.xyz
3.3 kB
4i_S_bp3.xyz
3.3 kB
4i_S_bp4.xyz
3.3 kB
4i_S_bp5.xyz
3.3 kB
4j_R_bp1.xyz
4.2 kB
4j_R_bp2.xyz
4.2 kB
4j_R_bp3.xyz
4.2 kB
4j_R_bp4.xyz
4.2 kB
4j_R_bp5.xyz
4.2 kB
4j_S_bp1.xyz
4.2 kB
4j_S_bp2.xyz
4.2 kB
4j_S_bp3.xyz
4.2 kB
4j_S_bp4.xyz
4.2 kB
4j_S_bp5.xyz
4.2 kB
5a_R_Me_R_bp1.xyz
3.5 kB
5a_R_Me_R_bp2.xyz
3.5 kB
5a_R_Me_R_bp3.xyz
3.5 kB
5a_R_Me_R_bp4.xyz
3.5 kB
5a_R_Me_R_bp5.xyz
3.5 kB
5a_R_Me_S_bp1.xyz
3.5 kB
5a_R_Me_S_bp2.xyz
3.5 kB
5a_R_Me_S_bp3.xyz
3.5 kB
5a_R_Me_S_bp4.xyz
3.5 kB
5a_R_Me_S_bp5.xyz
3.5 kB
5a_R_bp1.xyz
3.2 kB
5a_R_bp2.xyz
3.2 kB
5a_R_bp3.xyz
3.2 kB
5a_R_bp4.xyz
3.2 kB
5a_R_bp5.xyz
3.2 kB
5a_S_bp1.xyz
3.2 kB
5a_S_bp2.xyz
3.2 kB
5a_S_bp3.xyz
3.2 kB
5a_S_bp4.xyz
3.2 kB
5a_S_bp5.xyz
3.2 kB
5b_R_bp1.xyz
3.2 kB
5b_R_bp2.xyz
3.2 kB
5b_R_bp3.xyz
3.2 kB
5b_R_bp4.xyz
3.2 kB
5b_R_bp5.xyz
3.2 kB
5b_S_bp1.xyz
3.2 kB
5b_S_bp2.xyz
3.2 kB
5b_S_bp3.xyz
3.2 kB
5b_S_bp4.xyz
3.2 kB
5b_S_bp5.xyz
3.2 kB
5c_R_bp1.xyz
3.2 kB
5c_R_bp2.xyz
3.2 kB
5c_R_bp3.xyz
3.2 kB
5c_R_bp4.xyz
3.2 kB
5c_R_bp5.xyz
3.2 kB
5c_S_bp1.xyz
3.2 kB
5c_S_bp2.xyz
3.2 kB
5c_S_bp3.xyz
3.2 kB
5c_S_bp4.xyz
3.2 kB
5c_S_bp5.xyz
3.2 kB
5d_R_bp1.xyz
3.5 kB
5d_R_bp2.xyz
3.5 kB
5d_R_bp3.xyz
3.5 kB
5d_R_bp4.xyz
3.5 kB
5d_R_bp5.xyz
3.5 kB
5d_S_bp1.xyz
3.5 kB
5d_S_bp2.xyz
3.5 kB
5d_S_bp3.xyz
3.5 kB
5d_S_bp4.xyz
3.5 kB
5d_S_bp5.xyz
3.5 kB
5e_R_Me_R_bp1.xyz
3.8 kB
5e_R_Me_R_bp2.xyz
3.8 kB
5e_R_Me_R_bp3.xyz
3.8 kB
5e_R_Me_R_bp4.xyz
3.8 kB
5e_R_Me_R_bp5.xyz
3.8 kB
5e_R_Me_S_bp1.xyz
3.8 kB
5e_R_Me_S_bp2.xyz
3.8 kB
5e_R_Me_S_bp3.xyz
3.8 kB
5e_R_Me_S_bp4.xyz
3.8 kB
5e_R_Me_S_bp5.xyz
3.8 kB
5e_R_bp1.xyz
3.5 kB
5e_R_bp2.xyz
3.5 kB
5e_R_bp3.xyz
3.5 kB
5e_R_bp4.xyz
3.5 kB
5e_R_bp5.xyz
3.5 kB
5e_S_bp1.xyz
3.5 kB
5e_S_bp2.xyz
3.5 kB
5e_S_bp3.xyz
3.5 kB
5e_S_bp4.xyz
3.5 kB
5e_S_bp5.xyz
3.5 kB
5f_R_bp1.xyz
4.1 kB
5f_R_bp2.xyz
4.1 kB
5f_R_bp3.xyz
4.1 kB
5f_R_bp4.xyz
4.1 kB
5f_R_bp5.xyz
4.1 kB
5f_S_bp1.xyz
4.1 kB
5f_S_bp2.xyz
4.1 kB
5f_S_bp3.xyz
4.1 kB
5f_S_bp4.xyz
4.1 kB
5f_S_bp5.xyz
4.1 kB
5g_R_bp1.xyz
4.5 kB
5g_R_bp2.xyz
4.5 kB
5g_R_bp3.xyz
4.5 kB
5g_R_bp4.xyz
4.5 kB
5g_R_bp5.xyz
4.5 kB
5g_S_bp1.xyz
4.5 kB
5g_S_bp2.xyz
4.5 kB
5g_S_bp3.xyz
4.5 kB
5g_S_bp4.xyz
4.5 kB
5g_S_bp5.xyz
4.5 kB
5h_R_bp1.xyz
3.4 kB
5h_R_bp2.xyz
3.4 kB
5h_R_bp3.xyz
3.4 kB
5h_R_bp4.xyz
3.4 kB
5h_R_bp5.xyz
3.4 kB
5h_S_bp1.xyz
3.4 kB
5h_S_bp2.xyz
3.4 kB
5h_S_bp3.xyz
3.4 kB
5h_S_bp4.xyz
3.4 kB
5h_S_bp5.xyz
3.4 kB
5i_R_Me_R_bp1.xyz
3.6 kB
5i_R_Me_R_bp2.xyz
3.6 kB
5i_R_Me_R_bp3.xyz
3.6 kB
5i_R_Me_R_bp4.xyz
3.6 kB
5i_R_Me_R_bp5.xyz
3.6 kB
5i_R_Me_S_bp1.xyz
3.6 kB
5i_R_Me_S_bp2.xyz
3.6 kB
5i_R_Me_S_bp3.xyz
3.6 kB
5i_R_Me_S_bp4.xyz
3.6 kB
5i_R_Me_S_bp5.xyz
3.6 kB
5i_R_bp1.xyz
3.3 kB
5i_R_bp2.xyz
3.3 kB
5i_R_bp3.xyz
3.3 kB
5i_R_bp4.xyz
3.3 kB
5i_R_bp5.xyz
3.3 kB
5i_S_bp1.xyz
3.3 kB
5i_S_bp2.xyz
3.3 kB
5i_S_bp3.xyz
3.3 kB
5i_S_bp4.xyz
3.3 kB
5i_S_bp5.xyz
3.3 kB
5j_R_bp1.xyz
4.2 kB
5j_R_bp2.xyz
4.2 kB
5j_R_bp3.xyz
4.2 kB
5j_R_bp4.xyz
4.2 kB
5j_R_bp5.xyz
4.2 kB
5j_S_bp1.xyz
4.2 kB
5j_S_bp2.xyz
4.2 kB
5j_S_bp3.xyz
4.2 kB
5j_S_bp4.xyz
4.2 kB
5j_S_bp5.xyz
4.2 kB
6a_R_bp1.xyz
3.2 kB
6a_R_bp2.xyz
3.2 kB
6a_R_bp3.xyz
3.2 kB
6a_R_bp4.xyz
3.2 kB
6a_R_bp5.xyz
3.2 kB
6a_S_bp1.xyz
3.2 kB
6a_S_bp2.xyz
3.2 kB
6a_S_bp3.xyz
3.2 kB
6a_S_bp4.xyz
3.2 kB
6a_S_bp5.xyz
3.2 kB
6b_R_bp1.xyz
3.2 kB
6b_R_bp2.xyz
3.2 kB
6b_R_bp3.xyz
3.2 kB
6b_R_bp4.xyz
3.2 kB
6b_R_bp5.xyz
3.2 kB
6b_S_bp1.xyz
3.2 kB
6b_S_bp2.xyz
3.2 kB
6b_S_bp3.xyz
3.2 kB
6b_S_bp4.xyz
3.2 kB
6b_S_bp5.xyz
3.2 kB
6c_R_bp1.xyz
3.2 kB
6c_R_bp2.xyz
3.2 kB
6c_R_bp3.xyz
3.2 kB
6c_R_bp4.xyz
3.2 kB
6c_R_bp5.xyz
3.2 kB
6c_S_bp1.xyz
3.2 kB
6c_S_bp2.xyz
3.2 kB
6c_S_bp3.xyz
3.2 kB
6c_S_bp4.xyz
3.2 kB
6c_S_bp5.xyz
3.2 kB
6d_R_bp1.xyz
3.5 kB
6d_R_bp2.xyz
3.5 kB
6d_R_bp3.xyz
3.5 kB
6d_R_bp4.xyz
3.5 kB
6d_R_bp5.xyz
3.5 kB
6d_S_bp1.xyz
3.5 kB
6d_S_bp2.xyz
3.5 kB
6d_S_bp3.xyz
3.5 kB
6d_S_bp4.xyz
3.5 kB
6d_S_bp5.xyz
3.5 kB
6e_R_bp1.xyz
3.5 kB
6e_R_bp2.xyz
3.5 kB
6e_R_bp3.xyz
3.5 kB
6e_R_bp4.xyz
3.5 kB
6e_R_bp5.xyz
3.5 kB
6e_S_bp1.xyz
3.5 kB
6e_S_bp2.xyz
3.5 kB
6e_S_bp3.xyz
3.5 kB
6e_S_bp4.xyz
3.5 kB
6e_S_bp5.xyz
3.5 kB
6f_R_bp1.xyz
4.1 kB
6f_R_bp2.xyz
4.1 kB
6f_R_bp3.xyz
4.1 kB
6f_R_bp4.xyz
4.1 kB
6f_R_bp5.xyz
4.1 kB
6f_S_bp1.xyz
4.1 kB
6f_S_bp2.xyz
4.1 kB
6f_S_bp3.xyz
4.1 kB
6f_S_bp4.xyz
4.1 kB
6f_S_bp5.xyz
4.1 kB
6g_R_bp1.xyz
4.5 kB
6g_R_bp2.xyz
4.5 kB
6g_R_bp3.xyz
4.5 kB
6g_R_bp4.xyz
4.5 kB
6g_R_bp5.xyz
4.5 kB
6g_S_bp1.xyz
4.5 kB
6g_S_bp2.xyz
4.5 kB
6g_S_bp3.xyz
4.5 kB
6g_S_bp4.xyz
4.5 kB
6g_S_bp5.xyz
4.5 kB
6h_R_bp1.xyz
3.4 kB
6h_R_bp2.xyz
3.4 kB
6h_R_bp3.xyz
3.4 kB
6h_R_bp4.xyz
3.4 kB
6h_R_bp5.xyz
3.4 kB
6h_S_bp1.xyz
3.4 kB
6h_S_bp2.xyz
3.4 kB
6h_S_bp3.xyz
3.4 kB
6h_S_bp4.xyz
3.4 kB
6h_S_bp5.xyz
3.4 kB
6i_R_bp1.xyz
3.3 kB
6i_R_bp2.xyz
3.3 kB
6i_R_bp3.xyz
3.3 kB
6i_R_bp4.xyz
3.3 kB
6i_R_bp5.xyz
3.3 kB
6i_S_bp1.xyz
3.3 kB
6i_S_bp2.xyz
3.3 kB
6i_S_bp3.xyz
3.3 kB
6i_S_bp4.xyz
3.3 kB
6i_S_bp5.xyz
3.3 kB
6j_R_bp1.xyz
4.2 kB
6j_R_bp2.xyz
4.2 kB
6j_R_bp3.xyz
4.2 kB
6j_R_bp4.xyz
4.2 kB
6j_R_bp5.xyz
4.2 kB
6j_S_bp1.xyz
4.2 kB
6j_S_bp2.xyz
4.2 kB
6j_S_bp3.xyz
4.2 kB
6j_S_bp4.xyz
4.2 kB
6j_S_bp5.xyz
4.2 kB
DFTgeomInt3
1a_R_bp5.xyz
2.5 kB
1a_S_bp1.xyz
2.5 kB
1f_R_bp1.xyz
3.5 kB
1f_R_bp3.xyz
3.5 kB
1f_R_bp4.xyz
3.5 kB
1f_R_bp5.xyz
3.5 kB
1f_S_bp1.xyz
3.5 kB
1f_S_bp3.xyz
3.5 kB
1f_S_bp4.xyz
3.5 kB
1f_S_bp5.xyz
3.5 kB
1g_R_bp2.xyz
3.8 kB
1j_R_bp1.xyz
3.6 kB
1j_S_bp4.xyz
3.6 kB
2a_R_Me_S_bp3.xyz
3.9 kB
2b_R_Me_R_bp1.xyz
3.9 kB
2b_R_Me_R_bp2.xyz
3.9 kB
2b_R_Me_R_bp3.xyz
3.9 kB
2b_R_Me_R_bp4.xyz
3.9 kB
2b_R_Me_R_bp5.xyz
3.9 kB
2b_R_Me_S_bp1.xyz
3.9 kB
2b_R_Me_S_bp2.xyz
3.9 kB
2b_R_Me_S_bp3.xyz
3.9 kB
2b_R_Me_S_bp4.xyz
3.9 kB
2b_R_Me_S_bp5.xyz
3.9 kB
2b_R_bp3.xyz
3.6 kB
2c_R_Me_R_bp1.xyz
3.9 kB
2c_R_Me_R_bp2.xyz
3.9 kB
2c_R_Me_R_bp3.xyz
3.9 kB
2c_R_Me_R_bp4.xyz
3.9 kB
2c_R_Me_R_bp5.xyz
3.9 kB
2c_R_Me_S_bp1.xyz
3.9 kB
2c_R_Me_S_bp2.xyz
3.9 kB
2c_R_Me_S_bp3.xyz
3.9 kB
2c_R_Me_S_bp4.xyz
3.9 kB
2c_R_Me_S_bp5.xyz
3.9 kB
2c_R_bp1.xyz
3.6 kB
2c_R_bp2.xyz
3.6 kB
2c_R_bp3.xyz
3.6 kB
2c_R_bp4.xyz
3.6 kB
2c_R_bp5.xyz
3.6 kB
2c_S_bp1.xyz
3.6 kB
2c_S_bp2.xyz
3.6 kB
2c_S_bp3.xyz
3.6 kB
2c_S_bp4.xyz
3.6 kB
2c_S_bp5.xyz
3.6 kB
2d_R_bp4.xyz
3.9 kB
2d_S_bp1.xyz
3.9 kB
2e_R_Me_R_bp1.xyz
4.2 kB
2e_R_Me_R_bp2.xyz
4.2 kB
2e_R_Me_R_bp3.xyz
4.2 kB
2e_R_Me_R_bp4.xyz
4.2 kB
2e_R_Me_R_bp5.xyz
4.2 kB
2e_R_Me_S_bp1.xyz
4.2 kB
2e_R_Me_S_bp2.xyz
4.2 kB
2e_R_Me_S_bp3.xyz
4.2 kB
2e_R_Me_S_bp4.xyz
4.2 kB
2e_R_Me_S_bp5.xyz
4.2 kB
2e_R_bp1.xyz
3.9 kB
2e_R_bp2.xyz
3.9 kB
2e_R_bp3.xyz
3.9 kB
2e_R_bp4.xyz
3.9 kB
2e_R_bp5.xyz
3.9 kB
2e_S_bp1.xyz
3.9 kB
2e_S_bp2.xyz
3.9 kB
2e_S_bp3.xyz
3.9 kB
2e_S_bp4.xyz
3.9 kB
2e_S_bp5.xyz
3.9 kB
2h_R_Me_R_bp3.xyz
4.1 kB
2h_R_bp1.xyz
3.8 kB
2h_R_bp2.xyz
3.8 kB
2h_R_bp3.xyz
3.8 kB
2h_R_bp4.xyz
3.8 kB
2h_R_bp5.xyz
3.8 kB
2h_S_bp1.xyz
3.8 kB
2h_S_bp2.xyz
3.8 kB
2h_S_bp3.xyz
3.8 kB
2h_S_bp4.xyz
3.8 kB
2h_S_bp5.xyz
3.8 kB
2i_R_Me_S_bp2.xyz
4.0 kB
2i_S_bp2.xyz
3.7 kB
3a_R_Me_R_bp1.xyz
3.2 kB
3a_R_Me_R_bp2.xyz
3.2 kB
3a_R_Me_R_bp3.xyz
3.2 kB
3a_R_Me_R_bp4.xyz
3.2 kB
3a_R_Me_R_bp5.xyz
3.2 kB
3a_R_Me_S_bp1.xyz
3.2 kB
3a_R_Me_S_bp2.xyz
3.2 kB
3a_R_Me_S_bp3.xyz
3.2 kB
3a_R_Me_S_bp4.xyz
3.2 kB
3a_R_Me_S_bp5.xyz
3.2 kB
3a_R_bp1.xyz
3.8 kB
3a_R_bp2.xyz
3.8 kB
3a_R_bp3.xyz
3.8 kB
3a_R_bp4.xyz
3.8 kB
3a_R_bp5.xyz
3.8 kB
3a_S_bp1.xyz
3.8 kB
3a_S_bp2.xyz
3.8 kB
3a_S_bp3.xyz
3.8 kB
3a_S_bp4.xyz
3.8 kB
3a_S_bp5.xyz
3.8 kB
3b_R_Me_R_bp1.xyz
4.1 kB
3b_R_Me_S_bp4.xyz
4.1 kB
3c_R_Me_R_bp4.xyz
4.1 kB
3c_R_Me_R_bp5.xyz
4.1 kB
3e_R_Me_R_bp2.xyz
4.5 kB
3f_R_bp3.xyz
4.8 kB
3h_R_Me_R_bp1.xyz
4.3 kB
3h_R_Me_R_bp2.xyz
4.3 kB
3h_R_Me_R_bp3.xyz
4.3 kB
3h_R_Me_R_bp4.xyz
4.3 kB
3h_R_Me_R_bp5.xyz
4.3 kB
3h_R_Me_S_bp1.xyz
4.3 kB
3h_R_Me_S_bp2.xyz
4.3 kB
3h_R_Me_S_bp3.xyz
4.3 kB
3h_R_Me_S_bp4.xyz
4.3 kB
3h_R_Me_S_bp5.xyz
4.3 kB
3i_R_Me_R_bp1.xyz
4.2 kB
3i_R_Me_R_bp2.xyz
4.2 kB
3i_R_Me_R_bp3.xyz
4.2 kB
3i_R_Me_R_bp4.xyz
4.2 kB
3i_R_Me_R_bp5.xyz
4.2 kB
3i_R_Me_S_bp1.xyz
4.2 kB
3i_R_Me_S_bp2.xyz
4.2 kB
3i_R_Me_S_bp3.xyz
4.2 kB
3i_R_Me_S_bp4.xyz
4.2 kB
3i_R_Me_S_bp5.xyz
4.2 kB
3j_R_bp1.xyz
4.9 kB
3j_R_bp3.xyz
4.9 kB
3j_R_bp4.xyz
4.9 kB
3j_R_bp5.xyz
4.9 kB
3j_S_bp1.xyz
4.9 kB
3j_S_bp3.xyz
4.9 kB
3j_S_bp4.xyz
4.9 kB
3j_S_bp5.xyz
4.9 kB
4a_R_Me_R_bp1.xyz
3.5 kB
4a_R_Me_R_bp2.xyz
3.5 kB
4a_R_Me_R_bp3.xyz
3.5 kB
4a_R_Me_R_bp4.xyz
3.5 kB
4a_R_Me_R_bp5.xyz
3.5 kB
4a_R_Me_S_bp1.xyz
3.5 kB
4a_R_Me_S_bp2.xyz
3.5 kB
4a_R_Me_S_bp3.xyz
3.5 kB
4a_R_Me_S_bp4.xyz
3.5 kB
4a_R_Me_S_bp5.xyz
3.5 kB
4a_S_bp5.xyz
3.2 kB
4f_R_bp1.xyz
4.1 kB
4f_R_bp2.xyz
4.1 kB
4f_R_bp3.xyz
4.1 kB
4f_R_bp4.xyz
4.1 kB
4f_R_bp5.xyz
4.1 kB
4f_S_bp1.xyz
4.1 kB
4f_S_bp2.xyz
4.1 kB
4f_S_bp3.xyz
4.1 kB
4f_S_bp4.xyz
4.1 kB
4f_S_bp5.xyz
4.1 kB
4g_S_bp2.xyz
4.5 kB
4j_R_bp4.xyz
4.2 kB
4j_S_bp1.xyz
4.2 kB
5a_R_Me_R_bp2.xyz
3.5 kB
5b_R_bp1.xyz
3.2 kB
5b_R_bp2.xyz
3.2 kB
5b_R_bp3.xyz
3.2 kB
5b_R_bp4.xyz
3.2 kB
5b_R_bp5.xyz
3.2 kB
5b_S_bp1.xyz
3.2 kB
5b_S_bp2.xyz
3.2 kB
5b_S_bp3.xyz
3.2 kB
5b_S_bp4.xyz
3.2 kB
5b_S_bp5.xyz
3.2 kB
5c_S_bp2.xyz
3.2 kB
5d_R_bp1.xyz
3.5 kB
5d_R_bp2.xyz
3.5 kB
5d_R_bp3.xyz
3.5 kB
5d_R_bp4.xyz
3.5 kB
5d_R_bp5.xyz
3.5 kB
5d_S_bp1.xyz
3.5 kB
5d_S_bp2.xyz
3.5 kB
5d_S_bp3.xyz
3.5 kB
5d_S_bp4.xyz
3.5 kB
5d_S_bp5.xyz
3.5 kB
5e_R_Me_R_bp1.xyz
3.8 kB
5e_R_Me_R_bp2.xyz
3.8 kB
5e_R_Me_R_bp3.xyz
3.8 kB
5e_R_Me_R_bp4.xyz
3.8 kB
5e_R_Me_R_bp5.xyz
3.8 kB
5e_R_Me_S_bp1.xyz
3.8 kB
5e_R_Me_S_bp2.xyz
3.8 kB
5e_R_Me_S_bp3.xyz
3.8 kB
5e_R_Me_S_bp4.xyz
3.8 kB
5e_R_Me_S_bp5.xyz
3.8 kB
5e_S_bp5.xyz
3.5 kB
5h_R_bp2.xyz
3.4 kB
5h_R_bp3.xyz
3.4 kB
5i_R_Me_R_bp3.xyz
3.6 kB
5i_R_bp1.xyz
3.3 kB
5i_R_bp2.xyz
3.3 kB
5i_R_bp3.xyz
3.3 kB
5i_R_bp4.xyz
3.3 kB
5i_R_bp5.xyz
3.3 kB
5i_S_bp1.xyz
3.3 kB
5i_S_bp2.xyz
3.3 kB
5i_S_bp3.xyz
3.3 kB
5i_S_bp4.xyz
3.3 kB
5i_S_bp5.xyz
3.3 kB
6a_R_bp1.xyz
3.2 kB
6a_R_bp2.xyz
3.2 kB
6a_R_bp3.xyz
3.2 kB
6a_R_bp4.xyz
3.2 kB
6a_R_bp5.xyz
3.2 kB
6a_S_bp1.xyz
3.2 kB
6a_S_bp2.xyz
3.2 kB
6a_S_bp3.xyz
3.2 kB
6a_S_bp4.xyz
3.2 kB
6a_S_bp5.xyz
3.2 kB
6f_S_bp3.xyz
4.1 kB
6g_R_bp1.xyz
4.5 kB
6g_R_bp2.xyz
4.5 kB
6g_R_bp3.xyz
4.5 kB
6g_R_bp4.xyz
4.5 kB
6g_R_bp5.xyz
4.5 kB
6g_S_bp1.xyz
4.5 kB
6g_S_bp2.xyz
4.5 kB
6g_S_bp3.xyz
4.5 kB
6g_S_bp4.xyz
4.5 kB
6g_S_bp5.xyz
4.5 kB
6j_R_bp1.xyz
4.2 kB
6j_R_bp2.xyz
4.2 kB
6j_R_bp3.xyz
4.2 kB
6j_R_bp4.xyz
4.2 kB
6j_R_bp5.xyz
4.2 kB
6j_S_bp1.xyz
4.2 kB
6j_S_bp2.xyz
4.2 kB
6j_S_bp3.xyz
4.2 kB
6j_S_bp4.xyz
4.2 kB
6j_S_bp5.xyz
4.2 kB
DFTgeomOOSInt2
DFTgeomOOSInt3
DFTgeomOOSTS
OOSPredictions.csv
771 Bytes
__MACOSX
Propargylation_ML_data
._ActivationEnergiesPredictions.csv
370 Bytes
._DFTEnergies.csv
220 Bytes
._OOSPredictions.csv
288 Bytes