GFN2-xTB 在线键长、键角与二面角扫描

GFN2-xTB with tblite 0.7.0 calculates gas-phase electronic energies while moving a bonded molecular fragment through a selected bond length, bond angle or dihedral. Choose 3–73 points and compare energies relative to the lowest sampled point. The rigid-fragment method applies to bonded, acyclic scan coordinates. Use SMILES, supplied XYZ coordinates or a transferred geometry, and export each sampled structure with the result record.

This analysis supports H, B, C, N, O, F, P, S, Cl, Br and I in even-electron closed-shell molecules with total charge from −2 to +2.

Method references: GFN2-xTB method · tblite