data underpinning "Quantifying Breslow Intermediate Reactivity in Intermolecular Stetter Reactions "

The Infrared Radiation (IR) data were acquired using a Shimadzu IRAffinity-1 Fourier transform IR spectrophotometer fitted with a Specac Quest ATR accessory (diamond puck). The raw data files are in .smf format; the proprietary software which would allow for visualisation of the data and their analysis is IRSolution (IRsolution Optional software : Shimadzu (United Kingdom)). The processed data are in .pdf format, and can be opened using any pdf viewing application, including but not limited to Adobe Acrobat Reader (link) and Google Chrome.
High resolution mass spectrometry (HRMS) data were acquired by either electrospray ionisation (ESI), electron impact (EI), atmospheric pressure chemical ionization (APCI) or nanospray ionization (NSI). The data are in .pdf format, and can be opened using xxx, or are in .docx format, and can be opened using any word processor (Notepad, Word etc.).
Nuclear Magnetic Resonance (NMR) spectra were acquired on either a Bruker Avance II 400 (1H 400 MHz; 13C{1H} 101 MHz, 31P{1H} 162 MHz, 19F{1H} 376 MHz) or a Bruker Avance II 500 (1H 500 MHz; 13C{1H} 126 MHz, 31P{1H} 202 MHz, 19F{1H} 471 MHz) spectrometer. The raw data files are in .zip format (containing a number of .fid, .txt, .info, .par, .output and .temp files), and can be opened using any proprietary NMR processing software, including but not limited to NMRium (NMRium - Visualize, analyze and process NMR spectra online), Mestrelab MNOVA (Mnova Software Suite - Mestrelab) and Bruker Topspin (TopSpin | NMR Data Analysis | Bruker). The processed data files are are in .mova format, and can be opened using the following proprietary software (Mestrelab MNOVA (Mnova Software Suite - Mestrelab), Bruker Topspin (TopSpin | NMR Data Analysis | Bruker)).

The computational raw data are collected in the compressed archive:
pubClaire-CompData.tar.gz
To access the data, type the following (Linux operating system):
gunzip pubClaire-CompData.tar.gz
tar -xvf pubClaire-CompData.tar
This will extract the data into directories and files as outlined below.
- profile/
- contains files corresponding to the reaction profile in the SI, corresponding to the naming in the SI.
- correlations/
- jupyter notebooks for data extraction and for correlations and plotting
- .csv files of experimental data and computational data
- computational data can be re-extracted through data_extraction.ipynb
All DFT calculations were performed using Gaussian16, C.01 at the M06-2X(SMD)/def2-TZVP//M06-2X(SMD)/def2-SVP level of theory. Full computational details are available in the supporting information of the manuscript.