Berlin ab-initio amino acid DB

Molecule: uncapped Alanine+Hg

Formula C3H7HgNO2 Method PBE+vdW
Charge 2.0 Code FHIaims
Last updated May 23, 2017 Citation
Tags: amino acid
Filename Description file used to calculate sytem
Energy hierarchy Relatice energy hierarchy of conformers

Conformations of the molecule
conformer.0001.fhiaims Save xyz file View
conformer.0002.fhiaims Save xyz file View
conformer.0003.fhiaims Save xyz file View