Supplementary Dataset: DFT Calculations for Spin-Spin Coupling of Amino Acids
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https://zenodo.org/record/15044957
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资源简介：
Supplementary Dataset.
Coord-Files and XYZ-files of DFT optimized (PW6B95/def2-TZVP/SMD(Water)) structures of 20 standard amino acids (L) and their mirrored structure (enantiomer (D)).
XLSX-file containing all SSCC calculated in TURBOMOLE using different Methods.
XLSX-file containing all chemical shielding tensors using TURBOMOLE
ORCA input and output for SSCC calculation at BP/TZVP/CPCM(water) level of theory using the structures published in (https://doi.org/10.1038/s41467-024-49966-8)
Input/Output from SIMPSON
Data for Conformational Sampling
Python script to mirror conformers
Input and Output for relativistic ReSpect calculations
创建时间：
2025-03-21
