Coordinate scan
Run rigid bond, angle and dihedral energy scans with GFN2-xTB in your browser. Compare relative energies across 3–73 scan points and export structures.
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
GFN2-xTB 在线键长、键角与二面角扫描
在浏览器本机使用 GFN2-xTB 扫描键长、键角与二面角，比较 3–73 个扫描点的相对能量并导出结构。
GFN2-xTB 与 tblite 0.7.0 在选定键长、键角或二面角上移动相连分子片段，计算气相电子能量。可选择 3–73 个点，以采样最低点为零比较相对能量。刚性片段方法适用于相连、非环内的扫描坐标。可输入 SMILES、XYZ 或传入已有构型，导出采样结构与结果记录。
此分析支持 H、B、C、N、O、F、P、S、Cl、Br、I，适用于总电荷 −2 至 +2 的偶电子闭壳层分子。
方法来源: GFN2-xTB method · tblite