Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.

Paton, Robert

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.

Posted on 2020-07-15 - 09:04

A data set of approximately 290,000 DFT calculations of closed shell molecules and radicals, performed at the M06-2X/def2-tzvp level of theory. Includes optimized geometries and parsed properties in SDF format, as well as raw Gaussian16 log files.

CITE THIS COLLECTION

DataCite

3 Biotech

3D Printing in Medicine

3D Research

3D-Printed Materials and Systems

4OR

AAPG Bulletin

AAPS Open

AAPS PharmSciTech

Abhandlungen aus dem Mathematischen Seminar der Universität Hamburg

ABI Technik (German)

Academic Medicine

Academic Pediatrics

Academic Psychiatry

Academic Questions

Academy of Management Discoveries

Academy of Management Journal

Academy of Management Learning and Education

Academy of Management Perspectives

Academy of Management Proceedings

Academy of Management Review

St John, Peter C; Guan, Yanfei; Kim, Yeonjoon; Etz, Brian D; Kim, Seonah; Paton, Robert (2020). Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.4944855.v1

https://doi.org/10.6084/m9.figshare.c.4944855.v1

or

Select your citation style and then place your mouse over the citation text to select it.