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geo.txt
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geo.txt
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NAME = AgArI 2017
# Point Group: Coov
# Shape: Linear # Can be inferred by lack of angle given?
# Bond lengths: r0 (angstroms)
# Source paper: Medcraft C, Mullaney JC, Walker NR, Legon AC (2017) A complex Ar⋅⋅⋅Ag–I produced by laser ablation and
characterized by rotational spectroscopy and ab initio calculations: Variation of properties along the series
Ar⋅⋅⋅Ag–X (X = F, Cl, Br and I). J Mol Spectrosc 335(5):61-67
# Notes: No uncertainties given in the paper
# Date first added: 2023-05-15 (by Nike Dattani)
Ar Ag 2.6759
Ag I 2.5356
NAME = AgHS 2012
# Point Group: Cs
# Shape: Planar # Can be inferred by there being only 3 atoms
# Bond lengths: r0 (angstroms)
# Bond angles: theta0 (degrees)
# Source Paper: Okabayashi T, Yamamoto T, Mizuguchi D, Okabayashi EY, Tanimoto M (2012) Microwave spectroscopy of
silver hydrosulfide AgSH. Chem Phys Lett 551:26-30
# Date first added: 2023-05-15 (by Nike Dattani)
Ag S 2.31219(75)
S H 1.375(15)
Ag S H 92.49(81)
# Bond lengths: rs (angstroms)
# Bond angles: thetas (degrees)
Ag S 2.313(20)
S H 1.373(15)
Ag S H 92.21(42)
# Bond lengths: rz (angstroms)
# Bond angles: thetaz (degrees)
Ag S 2.313713(99)
S H 1.3472(18)
Ag S H 93.120(90)
NAME = AgH2 2011
# Point Group: C2v
# Shape: Isosceles
# Bond lengths: r0 (angstroms)
# Source Paper: Dryza V, Bieske EJ (2011) Infrared spectroscopy of the Ag+-H2 complex: Exploring the connection between vibrational band-shifts and binding energies. J Phys Chem Lett 2(7):719-724
# Date first added: 2023-05-15 (by Nike Dattani)
H2 Ag 2.02
NAME = ArH2 2013
# Point Group: C2v
# Shape: Isosceles
# Bond lengths: r0 (angstroms)
# Source Paper: McKellar ARW (2013) High resolution infrared spectra of H2-Xe and D2-Xe van der Waals complexes. Can J
Phys 91(11):957-962
# Date first added: 2023-05-15 (by Nike Dattani)
H2 Ar 3.957
NAME = H2S3 1997
# Shape :??
# Source Paper:Liedtke, M., Yamada, K.M.T., Winnewisser, G., hahn, J.: J. Mol. Struct. 413-414 (1997) 265.
# Date first added: 2023-07-11 (by Harvey Wilson)
# Syn
# Point Group: Cs
# Bond Lengths: thetaIepsilon (angstroms)
# Bond Angles: thetaIepsilon (degrees)
S H 1.3435(14)
S S 2.0530(1)
S S H 97.37(15)
S S S 106.919(3)
S S S H 90.82(16)
# Bond lengths: rs (angstroms)
# Bond Angles: thetas (degrees)
S H 1.3290(14)
S S 2.0504(1)
S S H 99.14(15)
S S S 106.857(3)
S S S H 88.56(16)
#anti
# Point Group: C2
# Shape :??
# Bond lengths: rIepsilon (angstroms)
# Bond Angles: thetaIepsilon (degrees)
S H 1.3435
S S 2.0539(4)
S S H 97.2(7)
S S S 107.02(2)
S S S H 87.7(4)
#The bond length S H of 1.3435 is assumed
NAME = H2O3 2005
# Point Group: C2
# Shape :??
# Bond lengths: re (angstroms)
# Bond angles: thetae (degrees)
# Source Paper: Suma, K., Sumiyoshi, Y., Endo, Y.:J. Am. Chem. Soc. 127 (2005) 14998.
# Date first added: 2023-07-11 (by Harvey Wilson)
H O 0.963(5)
O O 1.428(5)
H O O 101.1(5)
O O O 107.0(5)
H O O O 81.8(10)