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DFT calculation Data From the Computational Investigations of
Asymmetric ‘Clip-Cycle’ Synthesis of Pyrrolidines and
Spiropyrrolidines.

Christopher J. Maddocks, Kristaps Ermanis* and Paul A. Clarke*

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This dataset contains Gaussian DFT output files of the key ground-states
and transition state DFT optimized structures.

The data is organised in one archive containing 15 separate folders, each
containing files pertaining a separate point in the reaction mechanism.

0_SM - contains the cyclization substrate ground state complex with the
TRIP catalyst.

1_RZ_cyclization, 1_SZ_cyclization, 1_RE_cyclization, 1_SE_cyclization -
these contain the cyclization transition states leading to the
(R,Z), (R,E), (S,Z), (S,E) enol intermediates respectively.

2_RZ_enol, 2_SZ_enol, 2_RE_enol, 2_SE_enol - these contain the ground
state conformations of the respective enol intermediates.

3_RZ_tautomerization, 3_SZ_tautomerization, 3_RE_tautomerization,
3_SE_tautomerization - these contain the transition state structures
for the tautomerization of the respective enol intermediates, leading
to either S or R product.

4_S_product, 4_R_product - these folders contain the ground state
conformations of 

Each folder contains the DFT energy and frequency calculation at
B3LYP/6-31G**/SMD(cyclohexane) level run on the final optimized structures
(*Freq001.out files), as well as M06-2X/def2-TZVP/SMD(cyclohexane)
single-point calculation output (*Freq001_TZ.out files).

All of the files can be opened in any text editor. Gaussian output
structures can be viewed and the frequency modes visualised in
GausView, Avogadro, jmol and in most other molecular viewers/editors.