New accurate reference energies for the G2/97 test set

The Journal of Chemical Physics
Robin Haunschild, Wim Klopper

Abstract

A recently proposed computational protocol is employed to obtain highly accurate atomization energies for the full G2/97 test set, which consists of 148 diverse molecules. This computational protocol is based on the explicitly correlated coupled-cluster method with iterative single and double excitations as well as perturbative triple excitations, using quadruple-ζ basis sets. Corrections for higher excitations and core/core-valence correlation effects are accounted for in separate calculations. In this manner, suitable reference values are obtained with a mean deviation of -0.75 kJ/mol and a standard deviation of 1.06 kJ/mol with respect to the active thermochemical tables. Often, in the literature, new approximate methods (e.g., in the area of density functional theory) are compared to, or fitted to, experimental heats of formation of the G2/97 test set. We propose to use our atomization energies for this purpose because they are more accurate on average.

References

Jul 23, 2004·The Journal of Chemical Physics·A Daniel BoeseJurgen Gauss
Apr 20, 2005·The Journal of Chemical Physics·Heike FlieglChristof Hättig
Aug 20, 2005·The Journal of Chemical Physics·Yannick J BombleJürgen Gauss
Oct 19, 2005·The Journal of Chemical Physics·David P Tew, Wim Klopper
Jan 6, 2006·The Journal of Chemical Physics·Larry A CurtissKrishnan Raghavachari
Oct 18, 2006·The Journal of Chemical Physics·Amir KartonBranko Ruscic
Apr 14, 2007·Physical Chemistry Chemical Physics : PCCP·David P TewChristof Hättig
Dec 18, 2007·The Journal of Chemical Physics·Thomas B AdlerHans-Joachim Werner
Mar 5, 2008·The Journal of Chemical Physics·Kirk A PetersonHans-Joachim Werner
May 15, 2008·The Journal of Physical Chemistry. a·Myrna H MatusKarl O Christe
Jun 7, 2008·Physical Chemistry Chemical Physics : PCCP·Denis BokhanJozef Noga
Jun 7, 2008·Physical Chemistry Chemical Physics : PCCP·Oliver Marchetti, Hans-Joachim Werner
Dec 3, 2008·The Journal of Chemical Physics·Kazim E Yousaf, Kirk A Peterson
Mar 7, 2009·The Journal of Physical Chemistry. a·Amir KartonJan M L Martin
Jul 29, 2009·The Journal of Physical Chemistry. a·Wim KlopperChristof Hättig
Apr 22, 2010·The Journal of Chemical Physics·Tait TakataniC David Sherrill
May 8, 2010·Physical Chemistry Chemical Physics : PCCP·Rafał PodeszwaKrzysztof Szalewicz
Jun 24, 2010·The Journal of Chemical Physics·Robin HaunschildGustavo E Scuseria
May 19, 2011·Journal of Computational Chemistry·Rafał A BachorzDavid P Tew
Aug 3, 2011·The Journal of Chemical Physics·Michael E HardingMihály Kállay
Dec 20, 2011·Chemical Reviews·Liguo KongEdward F Valeev
Dec 31, 2011·Chemical Reviews·Christof HättigDavid P Tew
Apr 3, 2012·The Journal of Chemical Physics·Amir Karton, Jan M L Martin
Apr 14, 2009·Journal of Chemical Theory and Computation·Martin Korth, Stefan Grimme

❮ Previous
Next ❯

Citations

Dec 20, 2012·The Journal of Chemical Physics·Robin HaunschildGustavo E Scuseria
Dec 10, 2015·The Journal of Chemical Physics·Duminda S RanasingheGeorge A Petersson
Nov 18, 2015·Journal of Chemical Theory and Computation·Matthew B GoldeyMartin Head-Gordon
Sep 7, 2016·Journal of Chemical Theory and Computation·Eduardo FabianoFabio Della Sala
Apr 1, 2017·Physical Chemistry Chemical Physics : PCCP·Johannes T MargrafRodney J Bartlett
Apr 5, 2017·Physical Chemistry Chemical Physics : PCCP·Jaewook KimWoo Youn Kim
Mar 15, 2018·Physical Chemistry Chemical Physics : PCCP·Bikash PatraPrasanjit Samal
Mar 23, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ask Hjorth LarsenKarsten W Jacobsen
Dec 7, 2018·The Journal of Chemical Physics·Henryk LaquaChristian Ochsenfeld
Aug 27, 2016·Physical Review Letters·Jianmin Tao, Yuxiang Mo
May 3, 2018·The Journal of Chemical Physics·Cairedine Kalai, Julien Toulouse
Aug 24, 2019·The Journal of Chemical Physics·Cairedine KalaiJulien Toulouse
Jun 9, 2020·The Journal of Chemical Physics·Pierre-Olivier RoyMatthias Ernzerhof
Oct 23, 2020·The Journal of Chemical Physics·Guangming WangLubos Mitas
Jul 15, 2021·Physical Chemistry Chemical Physics : PCCP·Sai Sharath YadavalliMichail Stamatakis
Aug 2, 2017·The Journal of Physical Chemistry. a·Stephen J KlippensteinBranko Ruscic
Aug 14, 2020·Journal of Chemical Theory and Computation·Devin A Matthews
May 16, 2019·The Journal of Physical Chemistry Letters·Pierre-François LoosEmmanuel Giner

❮ Previous
Next ❯

Software Mentioned

CFOUR
TURBOMOLE
textrm

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.