Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

Jiahui Li, Tianlv Xu, Yang Ping, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

QTAIM and the stress tensor were used to provide a detailed analysis of the topology of the molecular graph, BCP and bond-path properties, including the new introduced helicity length H, of a Tyr-Gly dipeptide conformer subjected to a torsion with four levels of theory; MP2, M06-2X, B3LYP-D3 and B3LYP and a modest-sized basis set, 6-31+G(d).

Structural effects and bonding properties are quantified and reflect differences in the BSSE and lack of inclusion of dispersion effects in the B3LYP calculations. The helicity length H demonstrated that MP2 produced a unique response to the torsion suggesting future use as a diagnostic tool.
Original languageEnglish
Pages (from-to)42-47
Number of pages6
JournalChemical Physics Letters
Volume696
Early online date14 Feb 2018
DOIs
Publication statusPublished - 16 Mar 2018

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