Results

This page lists every result the plug-in extracts from an xTB run, its units, the calculation types that produce it, and the SEAMM database property name (where applicable).

All scalar property names follow the SEAMM convention <name>#xTB#{model}, where {model} is the active xTB Hamiltonian (e.g. GFN2-xTB). For example, the GFN2-xTB total energy is stored under total energy#xTB#GFN2-xTB.

Energies and orbital quantities

Produced by Energy, Optimization, and Frequencies.

Quantity	Units	Property name
Total energy	Eh	total energy#xTB#{model}
Electronic energy	Eh	electronic energy#xTB#{model}
HOMO energy [1]	eV	HOMO energy#xTB#{model}
LUMO energy [1]	eV	LUMO energy#xTB#{model}
HOMO-LUMO gap	eV	band gap#xTB#{model}
Dipole moment (magnitude)	debye	dipole moment#xTB#{model}
Dipole vector	debye	(in variables/tables, not in db)
Partial charges	e	(in variables/tables, not in db)
Gradients	Eh/Å	gradients#xTB#{model}

[1] (1,2)

xTB reports the HOMO/LUMO orbital eigenvalues only for self-consistent methods (GFN1, GFN2). For GFN0 and GFN-FF these may be absent.

Vibrational and thermochemistry quantities

Produced by Frequencies only.

Quantity	Units	Property name
Vibrational frequencies	cm-1	(in variables/tables)
IR intensities	km/mol	(in variables/tables)
Reduced masses	amu	(in variables/tables)
Force constants (Hessian)	Eh/Ų	force constants#xTB#{model}
Zero-point energy	kJ/mol	zero point energy#xTB#{model}
Thermal enthalpy H(T)	kJ/mol	(in variables/tables)
Entropic contribution T·S	kJ/mol	(in variables/tables)
Entropy S	J/mol/K	entropy#xTB#{model}
Gibbs free energy G(T)	kJ/mol	Gibbs free energy#xTB#{model}
Total free energy	kJ/mol	(in variables/tables)
Temperature	K	(in variables/tables)

The thermochemistry block in xTB’s output is reported natively in E_h. The plug-in converts ZPE, H, T·S, G, and the total free energy to kJ/mol at parse time, which matches the convention used in chemistry papers, in the standalone thermochemistry_step, and in the gaussian_step / psi4_step analysis.

The entropy S is computed by the plug-in as T·S × 1000 / T (i.e. divide xTB’s T·S in kJ/mol by T and convert to J/mol/K). The standard tabulated form S in J/mol/K is what you almost always want.

Where the data go

For every property listed above:

1. The numeric value is shown in the results table printed to step.out for that sub-step.

2. The value is stored as a property of the current Configuration in the SEAMM database (for entries with a property name).

3. If you enabled “results” handling on the sub-step (the results tab in the edit dialog), the value is also accessible as a variable for downstream flowchart steps, or appended to a SEAMM table.

The raw xTB files are also preserved in the sub-step’s work directory: xtb.out, xtbout.json, coord.xyz, xtbtopo.mol, and (for Optimization) xtbopt.xyz / xtbopt.log, and (for Frequencies) vibspectrum / hessian / g98.out.