Wann - Tin trifluoroacetate data from calculations and gas electron diffraction

Inside this archive, there are two directories relating to the paper "Polymeric Tin
Trifluoroacetates as Green Precursors for F-Doped SnO2".

One directory (Theory) contains the input/output for theoretical calculations; the other (Experiment) contains the input/output for the gas electron diffraction (GED) refinement procedure, carried out using ed@ed v3.0.

1) Theory:
1.1) GAUSSIAN09 Rev. D01:
This directory comprises three subdirectories:
a) SnTFA2
b) SnTFA4
c) Sn2OTFA2

Each subdirectory comprises four further subdirectories:
a) M06
b) M11
c) SOGGA11X
d) SOGGA11X-DKH

Each contains density functional theory (DFT) calculations carried out using the
functional for which the subdirectory is named. Gaussian09 Rev. D01 checkpoint - formatted and unformatted - (.fchk and .chk), input (.com) and output (.out) files are provided for every calculation. These files are named as follows:
[MOLECULE]_[METHOD]_[BASIS SET].[EXTENSION]
[MOLECULE] = SnTFA2; SnTFA4; Sn2OTFA2
[METHOD] = M06; M11; SOGGA11X; SOGGA11X-DKH
[BASIS SET] = DEF2SVP; DEF2TZVP; DEF2QZVP; DZP-DKH; TZP-DKH
[EXTENSION] = chk; .fchk; com; out

1.2) SHRINK
This directory comprises three subdirectories:
a) SnTFA2
b) SnTFA4
c) Sn2OTFA2

Each contains the standard input and output from SHRINK. Users should refer to the SHRINK manual to interpet the contents of these files. These files are named as follows:
[MOLECULE]_[LEVEL].[EXTENSION]
[MOLECULE] = SnTFA2; SnTFA4; Sn2OTFA2
[LEVEL] = rh1
[EXTENSION] = .cc2; .cor; .dat; .fc1; .ffc; .output

2) Experiment:
This directory comprises two subdirectories:
a) SnTFA2 + Sn2OTFA2
b) SnTFA4

Each subdirectory contains the experimental GED data in .xml format (GED_Data.xml) such that it can be read into ed@ed v3.0, plain-text input for ed@ed v3.0 (edated_v30.inp) and the FORTRAN90 parameterized molecular model used in the least-squares refinement procedure compiled as a .dll(edated_v30.dll), for use with ed@ed v3.0, and in human-readable format (edated_v30.dll).

Each subdirectory comprises two further subdirectories, one (Data) containing the final output data for the least-squares refinement procedure in ed@ed v3.0 and the other (Reduction) containing files relating to the data reduction process.