On The Question Of The Relationship Between The Rotational Motion Of Molecules And The Alternation Of Properties In Homological Series. Additional materials for the article
Published: 30 October 2020| Version 1 | DOI: 10.17632/3n6wr3kkbx.1
Contributor:
Mikhail KoverdaDescription
The data contains: 1) Calculation of the optimized coordinates of n-alkanes by the PBE method using the 6-311++G(2d,2p) basis set; 2) Calculation of the moments of inertia of n-alkanes using optimized coordinates; 3) Theoretical calculation of moments of inertia for carbon chains.
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Ab Initio Calculation, Melting