Berlin ab-initio amino acid DB

Molecule: uncapped Threonine


Formula C4H9NO3 Method PBE+vdW
Charge 0.0 Code FHIaims
Last updated May 23, 2017 Citation
Tags: amino acid
Filename Description
control.in Control.in 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
conformer.0004.fhiaims Save xyz file View
conformer.0005.fhiaims Save xyz file View
conformer.0006.fhiaims Save xyz file View
conformer.0007.fhiaims Save xyz file View
conformer.0008.fhiaims Save xyz file View
conformer.0009.fhiaims Save xyz file View
conformer.0010.fhiaims Save xyz file View
conformer.0011.fhiaims Save xyz file View
conformer.0012.fhiaims Save xyz file View
conformer.0013.fhiaims Save xyz file View
conformer.0014.fhiaims Save xyz file View
conformer.0015.fhiaims Save xyz file View
conformer.0016.fhiaims Save xyz file View
conformer.0017.fhiaims Save xyz file View
conformer.0018.fhiaims Save xyz file View
conformer.0019.fhiaims Save xyz file View
conformer.0020.fhiaims Save xyz file View
conformer.0021.fhiaims Save xyz file View
conformer.0022.fhiaims Save xyz file View
conformer.0023.fhiaims Save xyz file View
conformer.0024.fhiaims Save xyz file View
conformer.0025.fhiaims Save xyz file View
conformer.0026.fhiaims Save xyz file View
conformer.0027.fhiaims Save xyz file View
conformer.0028.fhiaims Save xyz file View
conformer.0029.fhiaims Save xyz file View
conformer.0030.fhiaims Save xyz file View
conformer.0031.fhiaims Save xyz file View
conformer.0032.fhiaims Save xyz file View
conformer.0033.fhiaims Save xyz file View
conformer.0034.fhiaims Save xyz file View
conformer.0035.fhiaims Save xyz file View
conformer.0036.fhiaims Save xyz file View
conformer.0037.fhiaims Save xyz file View
conformer.0038.fhiaims Save xyz file View
conformer.0039.fhiaims Save xyz file View
conformer.0040.fhiaims Save xyz file View
conformer.0041.fhiaims Save xyz file View
conformer.0042.fhiaims Save xyz file View
conformer.0043.fhiaims Save xyz file View
conformer.0044.fhiaims Save xyz file View
conformer.0045.fhiaims Save xyz file View
conformer.0046.fhiaims Save xyz file View
conformer.0047.fhiaims Save xyz file View
Displaying: conformer.0001.xyz