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Spectroscopy (IET-1)
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NCA.m
MATLAB Source Code - 901 B - SHA-256: 43314a0b541c974635b37b5ffa8bdec3b60455f97c2554beabbee633f12f8032
NCA_reducedSteps.m
MATLAB Source Code - 1011 B - SHA-256: 1129671e88bcea091ca9602bc714fa4bf18fb8c0c0dfc3ed79a20b93dc591c42
PeriodicTable.txt
Plain Text - 954 B - SHA-256: 2bc8c42985a337bd0369329be5c8738d2fa33cbb1ec07ae6a1481477a3bb375d
prepCalcs.m
MATLAB Source Code - 1.7 KB - SHA-256: 0316ec169b728b05347bd191013ae03c140b681b37da95841232947c0dee4303
prepFeatures.m
MATLAB Source Code - 1.3 KB - SHA-256: 3671043d071af5748004d6eb83f7c497221b3be6affb6ae26af97261137ab795
README.md
Markdown Text - 2.6 KB - SHA-256: 59236e8be18f874ba0edd8474068b4b95c4f60c38bcccbb3c57b87ccc1486297
read_ORCA_ouput_files.m
MATLAB Source Code - 769 B - SHA-256: dd5b73f451f32028bd9c0eebd0f368104b87e77b57615ce1ad97ec182b539f45
readTraj.m
MATLAB Source Code - 2.4 KB - SHA-256: ef8c2e44c271ef3237d97e550c2f5431b7d6fb0a230a108f204fb8e4e60e56bb
Semiquinone.csv
Comma Separated Values - 505 B - SHA-256: ddc608ae2648bc1d63aff64204b0c6b314315a3cb5dead84fbbeb057edc6b2e9
Semiquinone.xyz
chemical/x-xyz - 680 B - SHA-256: c090b50d0248b733e3d974981965ee4b6603d6f10f486752dbf77dec25b05df2
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