Aniline

• Origin: DFT optimized structure
• Dimension: 3

Input File Settings

# Adsorption on Cu(111)
Molecule
    rotationmodus = angle
    rotationangle = 4.0
    fixpointtype = atoms
    fixpointatoms = 1
    structure = .../structure.xyz
End

Coordinate File, Cu(111), flat structure

14
xyz file for aniline
N   5.04118   8.64882   8.56544
C   6.26128   5.16607   9.00043
C   6.26490   6.56249   8.89207
C   5.04571   7.26376   8.83488
C   3.83123   6.55488   8.89628
C   3.84412   5.15850   9.00450
C   5.05496   4.45477   9.03852
H   7.21439   4.63227   9.04668
H   7.21136   7.11047   8.87828
H   2.88123   7.09678   8.88507
H   2.89468   4.61854   9.05367
H   5.05865   3.36626   9.11942
H   5.88382   9.14949   8.85915
H   4.19684   9.14457   8.86255