<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>0034-7418</journal-id>
<journal-title><![CDATA[Revista Colombiana de Ciencias Químico - Farmacéuticas]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. colomb. cienc. quim. farm.]]></abbrev-journal-title>
<issn>0034-7418</issn>
<publisher>
<publisher-name><![CDATA[Departamento de Farmácia, Facultad de Ciencias, Universidade Nacional da Colombia]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0034-74182022000200811</article-id>
<article-id pub-id-type="doi">10.15446/rcciquifa.v51n2.105373</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Termoquímica computacional: en la búsqueda de la precisión química]]></article-title>
<article-title xml:lang="pt"><![CDATA[Termoquímica computacional: em busca da precisão química]]></article-title>
<article-title xml:lang="en"><![CDATA[Computational thermochemistry: searching chemical accuracy]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Buendía-Atencio]]></surname>
<given-names><![CDATA[Cristian]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Gómez Heredia]]></surname>
<given-names><![CDATA[Aura Ximena]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Parra Correa]]></surname>
<given-names><![CDATA[Darcy]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Lorett Velásquez]]></surname>
<given-names><![CDATA[Vaneza Paola]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Antonio Nariño Facultad de Ciencias ]]></institution>
<addr-line><![CDATA[Bogotá D.C]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Distrital Francisco José de Caldas Facultad de Ciencias y Educación ]]></institution>
<addr-line><![CDATA[Bogotá D.C]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad Militar Nueva Granada Facultad de Medicina y Ciencias de la Salud ]]></institution>
<addr-line><![CDATA[Bogotá D.C]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>08</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>08</month>
<year>2022</year>
</pub-date>
<volume>51</volume>
<numero>2</numero>
<fpage>811</fpage>
<lpage>833</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0034-74182022000200811&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0034-74182022000200811&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0034-74182022000200811&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN  Introducción: La termoquímica computacional es un campo de gran interés por sus diversas aplicaciones en diferentes campos de la química. En la actualidad, con el avance en el desarrollo de los supercomputadores se pueden emplear diversas metodologías que emplean cálculos de estructura electrónica para estimar valores termodinámicos con errores ~ 1,0 kcal/mol en comparación con los datos experimentales.  Metodología: En este artículo se describen brevemente los principales métodos compuestos empleados en la termoquímica computacional como la serie de Petersson, los métodos Weizmann, el modelo HEAT y con especial énfasis en las teorías Gaussian-n.  Aplicaciones: Diversas aplicaciones de la termoquímica computacional se presentan en este trabajo tales como el estudio de la reactividad y las estabilidades de nuevos derivados de compuestos químicos con potencialidades como fármacos, estudios de contaminantes en la química de la atmosfera donde se estiman valores importantes de entalpias de formación sobre compuestos derivados del gas de efecto invernadero SF6, estudios de compuestos derivados del petróleo de potencial importancia como nuevos combustibles y el desarrollo de explosivos con estimaciones energéticas de las entalpias de disociación de enlace y de combustión de nuevos compuestos orgánicos.  Conclusiones: La termoquímica computacional es una herramienta actual para resolver problemas de la química donde la experimentación es difícil y con un alto costo económico. Se espera en un futuro que esta área desarrolle nuevos métodos y códigos computacionales que permitan estudiar sistemas moleculares de gran tamaño importantes en otras áreas de las ciencias como la física, la biología, ciencias de los materiales, entre otros.]]></p></abstract>
<abstract abstract-type="short" xml:lang="pt"><p><![CDATA[RESUMO  Introdução: A termoquímica computacional é uma área de grande interesse devido às suas diversas aplicações em diferentes campos da química. Hoje em dia, com o avanço no desenvolvimento de supercomputadores, várias metodologias podem ser utilizadas que utilizam cálculos de estrutura eletrônica para estimar valores termodinâmicos com erros de ~ 1,0 kcal/mol em comparação com os dados experimentais.  Metodologia: Este artigo descreve resumidamente os principais métodos compostos usados em termoquímica computacional, como a série Petersson, os métodos de Weizmann, o modelo HEAT e com especial ênfase nas teorias Gaussianas-n.  Aplicações: Várias aplicações da termoquímica computacional são apresentadas neste trabalho tais como o estudo da reatividade e estabilidades de novos derivados de compostos químicos com potencial como drogas, estudos de poluentes em química atmosférica onde valores importantes de entalpias são estimados de treinamento em compostos derivados do gás de efeito estufa SF6, estudos de compostos derivados do petróleo com potencial importância como novos combustíveis e o desenvolvimento de explosivos com estimativas energéticas das entalpias de dissociação de ligações e combustão de novos compostos orgânicos.  Conclusões: A termoquímica computacional é uma ferramenta atual para resolver problemas de química onde a experimentação é difícil e com alto custo econômico. Espera-se que no futuro esta área desenvolva novos métodos e códigos computacionais que permitam estudar grandes sistemas moleculares importantes em outras áreas da ciência como física, biologia, ciência dos materiais, entre outras.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[SUMMARY  Introductión: Computational thermochemistry is an area of great interest for its various applications in many different fields of chemistry. With the increase of the computational power readily available, it is currently possible to use various calculation based on the electronic structure methods for estimate thermodynamic properties with an error on the order of ~1.0 kcal/mol, which is comparable to experimental values.  Methodology: In this work we briefly describe the main composite methods such as Petersson series, the Weizmann methods the HEAT model and with special focus on the Gaussian-n theories.  Applications: Various applications of computational thermochemistry are presented in this work such as the study of reactivity and stabilities of new derivatives of chemical compounds with potential use as drugs, studies of pollutants in atmospheric chemistry where important values of enthalpies are estimated of training on compounds derived from the greenhouse gas SF6, studies of compounds derived from petroleum of potential importance as new fuels and the development of explosives with energy estimates of the enthalpies of bond dissociation and combustion of new organic compounds.  Conclusions: Computational thermochemistry is a current tool to solve chemistry problems where experimentation is difficult and with a high economic cost. It is expected in the future that this area will develop new methods and computational codes that allow studying large molecular systems important in other areas of science such as physics, biology, materials science, among others.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[termoquímica computacional]]></kwd>
<kwd lng="es"><![CDATA[química cuántica]]></kwd>
<kwd lng="es"><![CDATA[estructura molecular]]></kwd>
<kwd lng="es"><![CDATA[métodos compuestos]]></kwd>
<kwd lng="es"><![CDATA[precisión química]]></kwd>
<kwd lng="pt"><![CDATA[termoquímica computacional]]></kwd>
<kwd lng="pt"><![CDATA[química quântica]]></kwd>
<kwd lng="pt"><![CDATA[estrutura molecular]]></kwd>
<kwd lng="pt"><![CDATA[métodos compostos]]></kwd>
<kwd lng="pt"><![CDATA[precisão química]]></kwd>
<kwd lng="en"><![CDATA[Computational thermochemistry]]></kwd>
<kwd lng="en"><![CDATA[Quantum chemistry]]></kwd>
<kwd lng="en"><![CDATA[Molecular structure]]></kwd>
<kwd lng="en"><![CDATA[Composite methods]]></kwd>
<kwd lng="en"><![CDATA[Chemical accuracy]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cuevas]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
<name>
<surname><![CDATA[Cortés]]></surname>
<given-names><![CDATA[F]]></given-names>
</name>
</person-group>
<source><![CDATA[Introducción a la química computacional]]></source>
<year>2003</year>
<publisher-loc><![CDATA[México ]]></publisher-loc>
<publisher-name><![CDATA[Fondo de Cultura Económica]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B2">
<label>2</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Grimme]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
<name>
<surname><![CDATA[Schreiner]]></surname>
<given-names><![CDATA[P.R]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational chemistry: The fate of current methods and future challenges]]></article-title>
<source><![CDATA[Angewandte Chemie, International Edition]]></source>
<year>2018</year>
<volume>57</volume>
<numero>16</numero>
<issue>16</issue>
<page-range>4170-6</page-range></nlm-citation>
</ref>
<ref id="B3">
<label>3</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Rhodes]]></surname>
<given-names><![CDATA[C.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Macrae]]></surname>
<given-names><![CDATA[R.M]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Vibrational bonding": A new type of chemical bond is discovered]]></article-title>
<source><![CDATA[Science Progress]]></source>
<year>2015</year>
<volume>98</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>12-33</page-range></nlm-citation>
</ref>
<ref id="B4">
<label>4</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cavasotto]]></surname>
<given-names><![CDATA[C.N.]]></given-names>
</name>
<name>
<surname><![CDATA[Aucar]]></surname>
<given-names><![CDATA[M.G.]]></given-names>
</name>
<name>
<surname><![CDATA[Adler]]></surname>
<given-names><![CDATA[N.S]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational chemistry in drug lead discovery and design]]></article-title>
<source><![CDATA[International Journal of Quantum Chemistry]]></source>
<year>2019</year>
<volume>119</volume>
<numero>2</numero>
<issue>2</issue>
</nlm-citation>
</ref>
<ref id="B5">
<label>5</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Engkvist]]></surname>
<given-names><![CDATA[O]]></given-names>
</name>
<name>
<surname><![CDATA[Norrby]]></surname>
<given-names><![CDATA[P.-O]]></given-names>
</name>
<name>
<surname><![CDATA[Selmi]]></surname>
<given-names><![CDATA[N]]></given-names>
</name>
<name>
<surname><![CDATA[Lam]]></surname>
<given-names><![CDATA[Y]]></given-names>
</name>
<name>
<surname><![CDATA[Peng]]></surname>
<given-names><![CDATA[Z]]></given-names>
</name>
<name>
<surname><![CDATA[Sherer]]></surname>
<given-names><![CDATA[E.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Amberg]]></surname>
<given-names><![CDATA[W]]></given-names>
</name>
<name>
<surname><![CDATA[Erhard]]></surname>
<given-names><![CDATA[T]]></given-names>
</name>
<name>
<surname><![CDATA[Smyth]]></surname>
<given-names><![CDATA[L.A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational prediction of chemical reactions: current status and outlook]]></article-title>
<source><![CDATA[Drug Discovery Today]]></source>
<year>2018</year>
<volume>23</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>1203-18</page-range></nlm-citation>
</ref>
<ref id="B6">
<label>6</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ramakrishnan]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
<name>
<surname><![CDATA[Dral]]></surname>
<given-names><![CDATA[P.O]]></given-names>
</name>
<name>
<surname><![CDATA[Rupp]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Lilienfeld]]></surname>
<given-names><![CDATA[O.A. von]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Big data meets quantum chemistry approximations: the À-machine learning approach]]></article-title>
<source><![CDATA[Journal of Chemical Theory and Computation]]></source>
<year>2015</year>
<volume>11</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>2087-96</page-range></nlm-citation>
</ref>
<ref id="B7">
<label>7</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Philipp]]></surname>
<given-names><![CDATA[D.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Watson]]></surname>
<given-names><![CDATA[M.A]]></given-names>
</name>
<name>
<surname><![CDATA[Yu]]></surname>
<given-names><![CDATA[H.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Steinbrecher]]></surname>
<given-names><![CDATA[T.B]]></given-names>
</name>
<name>
<surname><![CDATA[Bochevarov]]></surname>
<given-names><![CDATA[A.D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Quantum chemical prediction for complex organic molecules]]></article-title>
<source><![CDATA[International Journal of Quantum Chemistry]]></source>
<year>2018</year>
<volume>118</volume>
<numero>12</numero>
<issue>12</issue>
</nlm-citation>
</ref>
<ref id="B8">
<label>8</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cherkasov]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Muratov]]></surname>
<given-names><![CDATA[E.N]]></given-names>
</name>
<name>
<surname><![CDATA[Fourches]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
<name>
<surname><![CDATA[Varnek]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Baskin]]></surname>
<given-names><![CDATA[I.I.]]></given-names>
</name>
<name>
<surname><![CDATA[Cronin]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Dearden]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Gramatica]]></surname>
<given-names><![CDATA[P]]></given-names>
</name>
<name>
<surname><![CDATA[Martin]]></surname>
<given-names><![CDATA[Y.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Todeschini]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[QSAR modeling: Where have you been? Where are you going to ?]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2014</year>
<volume>57</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>4977-5010</page-range></nlm-citation>
</ref>
<ref id="B9">
<label>9</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Biczysko]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Bloino]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Puzzarini]]></surname>
<given-names><![CDATA[C]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational challenges in astrochemistry]]></article-title>
<source><![CDATA[WIREs Computational Molecular Science]]></source>
<year>2018</year>
<volume>8</volume>
<numero>3</numero>
<issue>3</issue>
</nlm-citation>
</ref>
<ref id="B10">
<label>10</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Friesner]]></surname>
<given-names><![CDATA[R.A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Ab initio quantum chemistry: Methodology and applications]]></article-title>
<source><![CDATA[Proceedings of the National Academy of Sciences]]></source>
<year>2005</year>
<volume>102</volume>
<numero>19</numero>
<issue>19</issue>
<page-range>6648-53</page-range></nlm-citation>
</ref>
<ref id="B11">
<label>11</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Barca]]></surname>
<given-names><![CDATA[G.M.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Bertoni]]></surname>
<given-names><![CDATA[C]]></given-names>
</name>
<name>
<surname><![CDATA[Carrington]]></surname>
<given-names><![CDATA[L]]></given-names>
</name>
<name>
<surname><![CDATA[Datta]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
<name>
<surname><![CDATA[Silva]]></surname>
<given-names><![CDATA[N. De]]></given-names>
</name>
<name>
<surname><![CDATA[Deustua]]></surname>
<given-names><![CDATA[J.E]]></given-names>
</name>
<name>
<surname><![CDATA[Fedorov]]></surname>
<given-names><![CDATA[D.G.]]></given-names>
</name>
<name>
<surname><![CDATA[Gour]]></surname>
<given-names><![CDATA[J.R]]></given-names>
</name>
<name>
<surname><![CDATA[Gunina]]></surname>
<given-names><![CDATA[A.O.]]></given-names>
</name>
<name>
<surname><![CDATA[Guidez]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Recent developments in the general atomic and molecular electronic structure system]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>2020</year>
<volume>152</volume>
<numero>15</numero>
<issue>15</issue>
<page-range>154102</page-range></nlm-citation>
</ref>
<ref id="B12">
<label>12</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Smiga]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
<name>
<surname><![CDATA[Buksztel]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Grabowski]]></surname>
<given-names><![CDATA[I]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Density-Dependent Exchange-Correlation potentials derived from highly accurate Ab initio calculations]]></article-title>
<source><![CDATA[Advances in Quantum Chemistry]]></source>
<year>2014</year>
<volume>68</volume>
<page-range>125-51</page-range></nlm-citation>
</ref>
<ref id="B13">
<label>13</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Demaison]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Experimental, semi-experimental and ab initio equilibrium structures]]></article-title>
<source><![CDATA[Molecular Physics]]></source>
<year>2007</year>
<volume>23-24</volume>
<page-range>3109-38</page-range></nlm-citation>
</ref>
<ref id="B14">
<label>14</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Helgaker]]></surname>
<given-names><![CDATA[T]]></given-names>
</name>
<name>
<surname><![CDATA[Jorgensen]]></surname>
<given-names><![CDATA[P]]></given-names>
</name>
<name>
<surname><![CDATA[Olsen]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<source><![CDATA[Molecular Electronic-Structure Theory]]></source>
<year>2014</year>
<publisher-loc><![CDATA[New York ]]></publisher-loc>
<publisher-name><![CDATA[John Wiley &amp; Sons.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B15">
<label>15</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Irikura]]></surname>
<given-names><![CDATA[K.K.]]></given-names>
</name>
<name>
<surname><![CDATA[Frurip]]></surname>
<given-names><![CDATA[D.J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Computational Thermochemistry]]></article-title>
<source><![CDATA[American Chemical Society]]></source>
<year>1998</year>
</nlm-citation>
</ref>
<ref id="B16">
<label>16</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gan]]></surname>
<given-names><![CDATA[Z]]></given-names>
</name>
<name>
<surname><![CDATA[Alexeev]]></surname>
<given-names><![CDATA[Y]]></given-names>
</name>
<name>
<surname><![CDATA[Gordon]]></surname>
<given-names><![CDATA[M.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Kendall]]></surname>
<given-names><![CDATA[R.A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The parallel implementation of a full configuration interaction program]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>2003</year>
<volume>119</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>47-59</page-range></nlm-citation>
</ref>
<ref id="B17">
<label>17</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Levine]]></surname>
<given-names><![CDATA[I.N.]]></given-names>
</name>
</person-group>
<source><![CDATA[Quantum Chemistry]]></source>
<year>2009</year>
<publisher-loc><![CDATA[Upper Saddle River (NJ) ]]></publisher-loc>
<publisher-name><![CDATA[Pearson Prentice Hall]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B18">
<label>18</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lewars]]></surname>
<given-names><![CDATA[E.G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics]]></source>
<year>2007</year>
<publisher-name><![CDATA[Springer US]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B19">
<label>19</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Curtiss]]></surname>
<given-names><![CDATA[L.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Redfern]]></surname>
<given-names><![CDATA[P.C]]></given-names>
</name>
<name>
<surname><![CDATA[Raghavachari]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Gn theory]]></article-title>
<source><![CDATA[WIREs Computational Molecular Science]]></source>
<year>2011</year>
<volume>1</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>810-25</page-range></nlm-citation>
</ref>
<ref id="B20">
<label>20</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martin]]></surname>
<given-names><![CDATA[J.M.L.]]></given-names>
</name>
<name>
<surname><![CDATA[Oliveira]]></surname>
<given-names><![CDATA[G. de]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Towards standard methods for benchmark quality ab initio thermochemistry W1 and W2 theory]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1999</year>
<volume>111</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>1843-56</page-range></nlm-citation>
</ref>
<ref id="B21">
<label>21</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tajti]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Szalay]]></surname>
<given-names><![CDATA[P.G]]></given-names>
</name>
<name>
<surname><![CDATA[Császár]]></surname>
<given-names><![CDATA[A.G.]]></given-names>
</name>
<name>
<surname><![CDATA[Kállay]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Gauss]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Valeev]]></surname>
<given-names><![CDATA[E.F.]]></given-names>
</name>
<name>
<surname><![CDATA[Flowers]]></surname>
<given-names><![CDATA[B.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Vázquez]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Stanton]]></surname>
<given-names><![CDATA[J.F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[HEAT: High accuracy extrapolated ab initio thermochemistry]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>2004</year>
<volume>121</volume>
<numero>23</numero>
<issue>23</issue>
<page-range>11599-613</page-range></nlm-citation>
</ref>
<ref id="B22">
<label>22</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Peterson]]></surname>
<given-names><![CDATA[K.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Feller]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
<name>
<surname><![CDATA[Dixon]]></surname>
<given-names><![CDATA[D.A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemical accuracy in ab initio thermochemistry and spectroscopy: Current strategies and future challenges]]></article-title>
<source><![CDATA[Theoretical Chemistry Accounts]]></source>
<year>2012</year>
<volume>131</volume>
<numero>1</numero>
<issue>1</issue>
</nlm-citation>
</ref>
<ref id="B23">
<label>23</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Allendorf]]></surname>
<given-names><![CDATA[M.D.]]></given-names>
</name>
<name>
<surname><![CDATA[Melius]]></surname>
<given-names><![CDATA[C.F]]></given-names>
</name>
<name>
<surname><![CDATA[Cosic]]></surname>
<given-names><![CDATA[B]]></given-names>
</name>
<name>
<surname><![CDATA[Fontijn]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[BAC-G2 predictions of thermochemistry for gas-phase aluminum compounds]]></article-title>
<source><![CDATA[The Journal of Physical Chemistry A]]></source>
<year>2002</year>
<volume>106</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>2629-40</page-range></nlm-citation>
</ref>
<ref id="B24">
<label>24</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Anantharaman]]></surname>
<given-names><![CDATA[B]]></given-names>
</name>
<name>
<surname><![CDATA[Melius]]></surname>
<given-names><![CDATA[C.F]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Bond additivity corrections for G3B3 and G3MP2B3 quantum chemistry methods]]></article-title>
<source><![CDATA[The Journal of Physical Chemistry A]]></source>
<year>2005</year>
<volume>109</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>1734-47</page-range></nlm-citation>
</ref>
<ref id="B25">
<label>25</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Cohen]]></surname>
<given-names><![CDATA[N]]></given-names>
</name>
<name>
<surname><![CDATA[Benson]]></surname>
<given-names><![CDATA[S.W]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Estimation of heats of formation of organic compounds by additivity method]]></article-title>
<source><![CDATA[Chemical Reviews]]></source>
<year>1993</year>
<volume>93</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>2419-38</page-range></nlm-citation>
</ref>
<ref id="B26">
<label>26</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Curtiss]]></surname>
<given-names><![CDATA[L.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Redfern]]></surname>
<given-names><![CDATA[P.C]]></given-names>
</name>
<name>
<surname><![CDATA[Raghavachari]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Gaussian-4 theory]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>2007</year>
<volume>126</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>84108</page-range></nlm-citation>
</ref>
<ref id="B27">
<label>27</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Curtiss]]></surname>
<given-names><![CDATA[L.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Redfern]]></surname>
<given-names><![CDATA[P.C]]></given-names>
</name>
<name>
<surname><![CDATA[Raghavachari]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Gaussian-4 theory using reduced order perturbation theory]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>2007</year>
<volume>127</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>124-05</page-range></nlm-citation>
</ref>
<ref id="B28">
<label>28</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Buendía-Atencio]]></surname>
<given-names><![CDATA[C.I.]]></given-names>
</name>
</person-group>
<source><![CDATA[Estudios termoquímicos, espectroscópicosy cinéticos teóricos de reacciones de especies de interés ambiental]]></source>
<year>2012</year>
<publisher-loc><![CDATA[Argentina ]]></publisher-loc>
<publisher-name><![CDATA[Universidad Nacional de La Plata]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B29">
<label>29</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dunning]]></surname>
<given-names><![CDATA[T.H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>1989</year>
<volume>90</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>1007-23</page-range></nlm-citation>
</ref>
<ref id="B30">
<label>30</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Meshhal]]></surname>
<given-names><![CDATA[M.M.]]></given-names>
</name>
<name>
<surname><![CDATA[El-Demerdash]]></surname>
<given-names><![CDATA[S.H]]></given-names>
</name>
<name>
<surname><![CDATA[El-Nahas]]></surname>
<given-names><![CDATA[A.M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A thermochemical computational study on hydroxyquinolines and their azulene analogues]]></article-title>
<source><![CDATA[Journal of Molecular Structure]]></source>
<year>2019</year>
<volume>1183</volume>
<page-range>70-7</page-range></nlm-citation>
</ref>
<ref id="B31">
<label>31</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lozano]]></surname>
<given-names><![CDATA[J.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Pouplana]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
<name>
<surname><![CDATA[López]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Ruiz]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Conformational analysis of the antiinflammatory fenamates: A molecular mechanics and semiempirical molecular orbital study]]></article-title>
<source><![CDATA[Journal of Molecular Structure: THEOCHEM]]></source>
<year>1995</year>
<volume>335</volume>
<numero>1-3</numero>
<issue>1-3</issue>
<page-range>215-27</page-range></nlm-citation>
</ref>
<ref id="B32">
<label>32</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Surov]]></surname>
<given-names><![CDATA[A.O.]]></given-names>
</name>
<name>
<surname><![CDATA[Perlovich]]></surname>
<given-names><![CDATA[G.L]]></given-names>
</name>
<name>
<surname><![CDATA[Emel'yanenko]]></surname>
<given-names><![CDATA[V.N.]]></given-names>
</name>
<name>
<surname><![CDATA[Verevkin]]></surname>
<given-names><![CDATA[S.P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Thermochemistry of drugs. Experimental and first-principles study of fenamates]]></article-title>
<source><![CDATA[Journal of Chemical &amp; Engineering Data]]></source>
<year>2011</year>
<volume>56</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>4325-32</page-range></nlm-citation>
</ref>
<ref id="B33">
<label>33</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sahu]]></surname>
<given-names><![CDATA[C]]></given-names>
</name>
<name>
<surname><![CDATA[Pakhira]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
<name>
<surname><![CDATA[Sen]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
<name>
<surname><![CDATA[Das]]></surname>
<given-names><![CDATA[A.K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A computational study of detoxification of Lewisite warfare agents by British Anti-Lewisite: Catalytic effects of water and ammonia on reaction mechanism and Kinetics]]></article-title>
<source><![CDATA[The Journal of Physical Chemistry A]]></source>
<year>2013</year>
<volume>117</volume>
<numero>16</numero>
<issue>16</issue>
<page-range>3496-506</page-range></nlm-citation>
</ref>
<ref id="B34">
<label>34</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Likens]]></surname>
<given-names><![CDATA[G.E.]]></given-names>
</name>
<name>
<surname><![CDATA[Bormann]]></surname>
<given-names><![CDATA[F.H]]></given-names>
</name>
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[N.M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Acid rain]]></article-title>
<source><![CDATA[Environment: Science and Policy for Sustainable Development]]></source>
<year>1972</year>
<volume>14</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>33-40</page-range></nlm-citation>
</ref>
<ref id="B35">
<label>35</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mitchell]]></surname>
<given-names><![CDATA[J.F.B.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The "Greenhouse" effect and climate change]]></article-title>
<source><![CDATA[Reviews of Geophysics]]></source>
<year>1989</year>
<volume>27</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>115-39</page-range></nlm-citation>
</ref>
<ref id="B36">
<label>36</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Calvert]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Mellouki]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Orlando]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<source><![CDATA[The mechanisms of atmospheric oxidation of the oxygenates]]></source>
<year>2011</year>
<publisher-loc><![CDATA[New York ]]></publisher-loc>
<publisher-name><![CDATA[Oxford University Press]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B37">
<label>37</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Smithson]]></surname>
<given-names><![CDATA[P.A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[IPCC, 2001: climate change 2001: the scientific basis. Contribution of Working Group 1 to the Third Assessment Report of the Intergovernmental Panel on Climate Change, edited by J. T. Houghton, Y. Ding, D. J. Griggs, M. Noguer, P. J. van der Linden, X. Da (Book review)]]></article-title>
<source><![CDATA[International Journal of Climatology]]></source>
<year>2002</year>
<volume>22</volume>
<numero>9</numero>
<issue>9</issue>
<page-range>1144</page-range></nlm-citation>
</ref>
<ref id="B38">
<label>38</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sturges]]></surname>
<given-names><![CDATA[W.T.]]></given-names>
</name>
<name>
<surname><![CDATA[Wallington]]></surname>
<given-names><![CDATA[T.J]]></given-names>
</name>
<name>
<surname><![CDATA[Hurley]]></surname>
<given-names><![CDATA[M.D.]]></given-names>
</name>
<name>
<surname><![CDATA[Shine]]></surname>
<given-names><![CDATA[K.P]]></given-names>
</name>
<name>
<surname><![CDATA[Sihra]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
<name>
<surname><![CDATA[Engel]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Oram]]></surname>
<given-names><![CDATA[D.E.]]></given-names>
</name>
<name>
<surname><![CDATA[Penkett]]></surname>
<given-names><![CDATA[S.A]]></given-names>
</name>
<name>
<surname><![CDATA[Mulvaney]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
<name>
<surname><![CDATA[Brenninkmeijer]]></surname>
<given-names><![CDATA[C.A.M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A potent greenhouse gas identified in the atmosphere: SF5CF3]]></article-title>
<source><![CDATA[Science]]></source>
<year>2000</year>
<volume>289</volume>
<numero>5479</numero>
<issue>5479</issue>
<page-range>611-3</page-range></nlm-citation>
</ref>
<ref id="B39">
<label>39</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Suen]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Trifluoromethyl sulfur pentafluoride (CF3SF5): A review of the recently discovered super-greenhouse gas in the atmosphere]]></article-title>
<source><![CDATA[The Open Atmoseric Science Journal]]></source>
<year>2008</year>
<volume>2</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>56-60</page-range></nlm-citation>
</ref>
<ref id="B40">
<label>40</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Buendía-Atencio]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Cobos]]></surname>
<given-names><![CDATA[C.J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0-5) series]]></article-title>
<source><![CDATA[Journal of Fluorine Chemistry]]></source>
<year>2011</year>
<volume>132</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>474-81</page-range></nlm-citation>
</ref>
<ref id="B41">
<label>41</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Merrill]]></surname>
<given-names><![CDATA[C.I.]]></given-names>
</name>
<name>
<surname><![CDATA[Cady]]></surname>
<given-names><![CDATA[G.H]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Bis-(pentafluorosulfur) peroxide]]></article-title>
<source><![CDATA[Journal of the American Chemical Society]]></source>
<year>1961</year>
<volume>83</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>298-300</page-range></nlm-citation>
</ref>
<ref id="B42">
<label>42</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Czarnowski]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Schumacher]]></surname>
<given-names><![CDATA[H.J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Data on the formation and decomposition of bis(pentafluorosulfur) trioxide, bis(pentafluorosulfur) dioxide, bis(pentafluorosulfur) monoxide and of the radicals SF5O2 and SF5O. A review of earlier kinetic investigations]]></article-title>
<source><![CDATA[Journal of Fluorine Chemistry]]></source>
<year>1978</year>
<volume>12</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>497-503</page-range></nlm-citation>
</ref>
<ref id="B43">
<label>43</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Czarnowski]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Schumacher]]></surname>
<given-names><![CDATA[H.J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Kinetics of the thermal decomposition of bis-pentafluorine sulfur peroxide in the presence of carbon monoxide]]></article-title>
<source><![CDATA[International Journal of Chemical Kinetics]]></source>
<year>1978</year>
<volume>10</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>111-6</page-range></nlm-citation>
</ref>
<ref id="B44">
<label>44</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kronberg]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Ahsen]]></surname>
<given-names><![CDATA[S. von]]></given-names>
</name>
<name>
<surname><![CDATA[Willner]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
<name>
<surname><![CDATA[Francisco]]></surname>
<given-names><![CDATA[J.S]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The SF5Ox radicals, x=0-3]]></article-title>
<source><![CDATA[Angewandte Chemie, International Edition]]></source>
<year>2005</year>
<volume>440</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>253-7</page-range></nlm-citation>
</ref>
<ref id="B45">
<label>45</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[W]]></given-names>
</name>
<name>
<surname><![CDATA[Cheng]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
<name>
<surname><![CDATA[Lu]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Structures, vibrational frequencies, and electron affinities of SF5On/SF5On- (n=1-3)]]></article-title>
<source><![CDATA[Journal of Molecular Structure: THEOCHEM]]></source>
<year>2009</year>
<volume>900</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>77-83</page-range></nlm-citation>
</ref>
<ref id="B46">
<label>46</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bernal]]></surname>
<given-names><![CDATA[J.A. Martínez]]></given-names>
</name>
<name>
<surname><![CDATA[Pieffet]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
<name>
<surname><![CDATA[Velásquez]]></surname>
<given-names><![CDATA[V.P. Lorett]]></given-names>
</name>
<name>
<surname><![CDATA[Buendía-Atencio]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[High level ab initio thermochemistry of SF5OOO radical]]></article-title>
<source><![CDATA[Computational and Theoretical Chemistry]]></source>
<year>2019</year>
<volume>1148</volume>
<page-range>8-15</page-range></nlm-citation>
</ref>
<ref id="B47">
<label>47</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[El-Nahas]]></surname>
<given-names><![CDATA[A.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Bozzelli]]></surname>
<given-names><![CDATA[J.W]]></given-names>
</name>
<name>
<surname><![CDATA[Simmie]]></surname>
<given-names><![CDATA[J.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Navarro]]></surname>
<given-names><![CDATA[M. V]]></given-names>
</name>
<name>
<surname><![CDATA[Black]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
<name>
<surname><![CDATA[Curran]]></surname>
<given-names><![CDATA[H.J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Thermochemistry of acetonyl and related radicals]]></article-title>
<source><![CDATA[The Journal of Physical Chemistry A]]></source>
<year>2006</year>
<volume>110</volume>
<numero>50</numero>
<issue>50</issue>
<page-range>13618-23</page-range></nlm-citation>
</ref>
<ref id="B48">
<label>48</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bouchoux]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
<name>
<surname><![CDATA[Chamot-Rooke]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Leblanc]]></surname>
<given-names><![CDATA[D]]></given-names>
</name>
<name>
<surname><![CDATA[Mourgues]]></surname>
<given-names><![CDATA[P]]></given-names>
</name>
<name>
<surname><![CDATA[Sablier]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Proton affinity and heat of formation of vinyloxy [CH2CHO] and acetonyl [CH2COCH3] radicals]]></article-title>
<source><![CDATA[Chem Phys Chem]]></source>
<year>2001</year>
<volume>2</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>235-41</page-range></nlm-citation>
</ref>
<ref id="B49">
<label>49</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Oyeyemi]]></surname>
<given-names><![CDATA[V.B.]]></given-names>
</name>
<name>
<surname><![CDATA[Krisiloff]]></surname>
<given-names><![CDATA[D.B]]></given-names>
</name>
<name>
<surname><![CDATA[Keith]]></surname>
<given-names><![CDATA[J.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Libisch]]></surname>
<given-names><![CDATA[F]]></given-names>
</name>
<name>
<surname><![CDATA[Pavone]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Carter]]></surname>
<given-names><![CDATA[E.A]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons]]></article-title>
<source><![CDATA[The Journal of Chemical Physics]]></source>
<year>2014</year>
<volume>140</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>44317</page-range></nlm-citation>
</ref>
<ref id="B50">
<label>50</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Oyeyemi]]></surname>
<given-names><![CDATA[V]]></given-names>
</name>
</person-group>
<source><![CDATA[Ab Initio thermochemistry of biofules]]></source>
<year>2016</year>
<publisher-loc><![CDATA[Princeton, NJ ]]></publisher-loc>
<publisher-name><![CDATA[Princeton University]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B51">
<label>51</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Khrapkovskii]]></surname>
<given-names><![CDATA[G.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Sharipov]]></surname>
<given-names><![CDATA[D.D]]></given-names>
</name>
<name>
<surname><![CDATA[Shamov]]></surname>
<given-names><![CDATA[A.G.]]></given-names>
</name>
<name>
<surname><![CDATA[Egorov]]></surname>
<given-names><![CDATA[D.L]]></given-names>
</name>
<name>
<surname><![CDATA[Chachkov]]></surname>
<given-names><![CDATA[D.V.]]></given-names>
</name>
<name>
<surname><![CDATA[Tsyshevsky]]></surname>
<given-names><![CDATA[R.V]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Enthalpies of formation of mono substituted nitrobenzenes: A quantum chemistry study]]></article-title>
<source><![CDATA[Computational and Theoretical Chemistry]]></source>
<year>2013</year>
<numero>1011</numero>
<issue>1011</issue>
<page-range>37-43</page-range></nlm-citation>
</ref>
<ref id="B52">
<label>52</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yu]]></surname>
<given-names><![CDATA[T]]></given-names>
</name>
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[B]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A theoretical prediction on CN6O: Structure, stability and performance]]></article-title>
<source><![CDATA[Inorganic Chemistry Frontiers]]></source>
<year>2015</year>
<volume>2</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>991-1000</page-range></nlm-citation>
</ref>
<ref id="B53">
<label>53</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[L.-C.]]></given-names>
</name>
<name>
<surname><![CDATA[Shang]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[J.-L.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[X]]></given-names>
</name>
<name>
<surname><![CDATA[Wong]]></surname>
<given-names><![CDATA[N.-B.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A G3B3 study of N4H4 isomers]]></article-title>
<source><![CDATA[Journal of Molecular Structure: THEOCHEM]]></source>
<year>2007</year>
<volume>807</volume>
<numero>1-3</numero>
<issue>1-3</issue>
<page-range>207-10</page-range></nlm-citation>
</ref>
<ref id="B54">
<label>54</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Rayne]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
<name>
<surname><![CDATA[Forest]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A G4MP2 and G4 theoretical study into the thermoche-mical properties of explosophore substituted tetrahedranes and cubanes]]></article-title>
<source><![CDATA[Propellants, Explosives, Pyrotechnics]]></source>
<year>2011</year>
<volume>36</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>410-5</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
