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Title: Quantum chemistry structures and properties of 134 kilo molecules

Authors:
; ; ORCiD logo;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Swiss National Science Foundation (SNSF); Argonne National Laboratory - Argonne Leadership Computing Facility
OSTI Identifier:
1392123
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 1; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English

Citation Formats

Ramakrishnan, Raghunathan, Dral, Pavlo O., Rupp, Matthias, and von Lilienfeld, O. Anatole. Quantum chemistry structures and properties of 134 kilo molecules. United States: N. p., 2014. Web. doi:10.1038/sdata.2014.22.
Ramakrishnan, Raghunathan, Dral, Pavlo O., Rupp, Matthias, & von Lilienfeld, O. Anatole. Quantum chemistry structures and properties of 134 kilo molecules. United States. doi:10.1038/sdata.2014.22.
Ramakrishnan, Raghunathan, Dral, Pavlo O., Rupp, Matthias, and von Lilienfeld, O. Anatole. Tue . "Quantum chemistry structures and properties of 134 kilo molecules". United States. doi:10.1038/sdata.2014.22.
@article{osti_1392123,
title = {Quantum chemistry structures and properties of 134 kilo molecules},
author = {Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias and von Lilienfeld, O. Anatole},
abstractNote = {},
doi = {10.1038/sdata.2014.22},
journal = {Scientific Data},
issn = {2052-4463},
number = ,
volume = 1,
place = {United States},
year = {2014},
month = {8}
}

Works referenced in this record:

The high-throughput highway to computational materials design
journal, February 2013

  • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
  • Nature Materials, Vol. 12, Issue 3
  • DOI: 10.1038/nmat3568

Small Representative Benchmarks for Thermochemical Calculations
journal, October 2003

  • Lynch, Benjamin J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 107, Issue 42
  • DOI: 10.1021/jp035287b

A complete basis set model chemistry. VII. Use of the minimum population localization method
journal, April 2000

  • Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.
  • The Journal of Chemical Physics, Vol. 112, Issue 15
  • DOI: 10.1063/1.481224

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
journal, January 2012


W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range
journal, March 2004

  • Boese, A. Daniel; Oren, Mikhal; Atasoylu, Onur
  • The Journal of Chemical Physics, Vol. 120, Issue 9
  • DOI: 10.1063/1.1638736

Chemical space
journal, December 2004

  • Kirkpatrick, Peter; Ellis, Clare
  • Nature, Vol. 432, Issue 7019
  • DOI: 10.1038/432823a

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
journal, July 2011

  • Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 8
  • DOI: 10.1021/ct2002946

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
journal, August 2011

  • Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
  • DOI: 10.1021/jz200866s

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
journal, February 1988

  • Weininger, David
  • Journal of Chemical Information and Modeling, Vol. 28, Issue 1
  • DOI: 10.1021/ci00057a005

How Accurate Are DFT Treatments of Organic Energies?
journal, May 2007

  • Wodrich, Matthew D.; Corminboeuf, Clémence; Schreiner, Peter R.
  • Organic Letters, Vol. 9, Issue 10
  • DOI: 10.1021/ol070354w

Towards the computational design of solid catalysts
journal, April 2009

  • Nørskov, J.; Bligaard, T.; Rossmeisl, J.
  • Nature Chemistry, Vol. 1, Issue 1, p. 37-46
  • DOI: 10.1038/nchem.121

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
journal, February 1999

  • Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.
  • The Journal of Chemical Physics, Vol. 110, Issue 6
  • DOI: 10.1063/1.477924

Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds
journal, May 2013

  • Virshup, Aaron M.; Contreras-García, Julia; Wipf, Peter
  • Journal of the American Chemical Society, Vol. 135, Issue 19
  • DOI: 10.1021/ja401184g

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
journal, January 2006

  • Jurečka, Petr; Šponer, Jiří; Černý, Jiří
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993
  • DOI: 10.1039/B600027D

Virtual Exploration of the Small-Molecule Chemical Universe below 160 Daltons
journal, February 2005

  • Fink, Tobias; Bruggesser, Heinz; Reymond, Jean-Louis
  • Angewandte Chemie International Edition, Vol. 44, Issue 10
  • DOI: 10.1002/anie.200462457

Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets
journal, January 2001

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 114, Issue 1
  • DOI: 10.1063/1.1321305

Determination of Free Energy Profiles for the Translocation of Polynucleotides through α-Hemolysin Nanopores using Non-Equilibrium Molecular Dynamics Simulations
journal, July 2009

  • Martin, Hugh S. C.; Jha, Shantenu; Howorka, Stefan
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 8
  • DOI: 10.1021/ct9000894

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
journal, November 2012

  • Ruddigkeit, Lars; van Deursen, Ruud; Blum, Lorenz C.
  • Journal of Chemical Information and Modeling, Vol. 52, Issue 11
  • DOI: 10.1021/ci300415d

Gaussian-4 theory using reduced order perturbation theory
journal, September 2007

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 127, Issue 12
  • DOI: 10.1063/1.2770701

Gaussian-4 theory
journal, February 2007

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2436888

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
journal, September 2005

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 123, Issue 12
  • DOI: 10.1063/1.2039080