vayesta.misc.molecules

Submodules

vayesta.misc.molecules.molecules

vayesta.misc.molecules.molecules.water(atoms=['O', 'H'], origin=(0, 0, 0), scale=1)

vayesta.misc.molecules.molecules.alkane(n, atoms=['C', 'H'], cc_bond=1.54, ch_bond=1.09, scale=1.0, numbering=False)

Alkane with idealized tetrahedral (sp3) coordination.

vayesta.misc.molecules.molecules.alkene(ncarbon, cc_bond=1.33, ch_bond=1.09)

Alkene with idealized trigonal planar (sp2) coordination.

vayesta.misc.molecules.molecules.arene(n, atoms=['C', 'H'], cc_bond=1.39, ch_bond=1.09, unit=1.0)

Bond length for benzene.

vayesta.misc.molecules.molecules.no2()

vayesta.misc.molecules.molecules.ethanol(oh_bond=None, scale=1)

vayesta.misc.molecules.molecules.ketene(cc_bond=None)

vayesta.misc.molecules.molecules.ring(atom, natom, bond_length=None, radius=None, z=0.0, numbering=None)

vayesta.misc.molecules.molecules.chain(atom, natom, bond_length, numbering=None)

Open boundary condition version of 1D ring

vayesta.misc.molecules.molecules.acetic_acid()

vayesta.misc.molecules.molecules.ferrocene_b3lyp()

vayesta.misc.molecules.molecules.ferrocene(atoms=['Fe', 'C', 'H'], conformation='eclipsed', dFeCp=1.648, dCC=1.427, dCH=1.079, aCpH=0.52, numbering=None)

From https://pubs.acs.org/doi/pdf/10.1021/ct700152c

vayesta.misc.molecules.molecules.propyl()

vayesta.misc.molecules.molecules.phenyl()

vayesta.misc.molecules.molecules.propanol()

vayesta.misc.molecules.molecules.chloroethanol()

vayesta.misc.molecules.molecules.neopentane()

Structure from B3LYP//aug-cc-pVTZ.

vayesta.misc.molecules.molecules.boronene()

vayesta.misc.molecules.molecules.coronene()

vayesta.misc.molecules.molecules.glycine()

Module contents

Molecular structures