Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH3, and methylene, CH2, corrected for nonrigid rotor and anharmonic oscillator effects (Unknown)
- New search for: Ruscic, Branko
- New search for: Bross, David H.
- New search for: Ruscic, Branko
- New search for: Bross, David H.
In:
Molecular Physics
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119
, 21-22
;
2021
- Article (Journal) / Electronic Resource
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Title:Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH3, and methylene, CH2, corrected for nonrigid rotor and anharmonic oscillator effects
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Contributors:Ruscic, Branko ( author ) / Bross, David H. ( author )
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Published in:Molecular Physics ; 119, 21-22
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Publisher:
- New search for: Taylor & Francis
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Publication date:2021-11-17
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Keywords:
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Source:
Table of contents – Volume 119, Issue 21-22
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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p†q: a tool for prototyping many-body methods for quantum chemistryRubin, Nicholas C. / DePrince, A. EugeneIII et al. | 2021
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Conformational stability of cyclopropanecarboxaldehyde is ruled by vibrational effectsAlessandrini, Silvia / Melosso, Mattia / Jiang, Ningjing / Bizzocchi, Luca / Dore, Luca / Puzzarini, Cristina et al. | 2021
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Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effectsSunaga, Ayaki / Saue, Trond et al. | 2021
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Vibrational energy levels of the S 0 and S 1 states of formaldehyde using an accurate ab initio based global diabatic potential energy matrixXie, Changjian / Guan, Yafu / Yarkony, David R. / Guo, Hua et al. | 2021
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Fundamental vibrational frequencies of isolated 2-phosphaethynolate and 2-phosphaethynthiolate anions: OCP– and SCP–Barlow, Kayleigh R. / Goodlett, Stephen M. / Arradondo, Sarah N. / Tschumper, Gregory S. et al. | 2021
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The 130–360 GHz rotational spectrum of syn-2-cyano-1,3-butadiene (C5H5N) – a molecule of astrochemical relevanceZdanovskaia, Maria A. / Esselman, Brian J. / Kougias, Samuel M. / Patel, Aatmik R. / Woods, R. Claude / McMahon, Robert J. et al. | 2021
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Theoretical study of the HCS+–H2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sectionsQuintas-Sánchez, Ernesto / Dawes, Richard / Denis-Alpizar, Otoniel et al. | 2021
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Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theoryMoitra, Torsha / Coriani, Sonia / Cabral Tenorio, Bruno Nunes et al. | 2021
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The reaction of H + CH2O: addition vs. abstractionNguyen, Thanh Lam / Perera, Ajith et al. | 2021
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Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionisation, electron attachment, and electronic resonancesParravicini, Valentina / Jagau, Thomas-C. et al. | 2021
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Vibronic mean-field and perturbation theory for Jahn-Teller and pseudo-Jahn-Teller moleculesChangala, P. Bryan et al. | 2021
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Basis set truncation corrections for improved frozen natural orbital CCSD(T) energiesNagy, Péter R. / Gyevi-Nagy, László / Kállay, Mihály et al. | 2021
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Substituted hydrocarbon: a CCSD(T) and local vibrational mode investigationDelgado, Alexis Antoinette Ann / Sethio, Daniel / Matthews, Devin / Oliveira, Vytor / Kraka, Elfi et al. | 2021
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First-principles interpretation of electron transport through single-molecule junctions using molecular dynamics of electron attached statesJelenfi, Dávid P. / Tajti, Attila / Szalay, Péter G. et al. | 2021
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Conjugation trumps cumulation: the global minimum on the C3H4O surfaceField-Theodore, Terri E. / Taylor, Peter R. et al. | 2021
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A perturbative approach to multireference equation-of-motion coupled clusterLechner, Marvin H. / Izsák, Róbert / Nooijen, Marcel / Neese, Frank et al. | 2021
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The interaction of methylene with molecular hydrogen: potential energy surface and inelastic collisionsDagdigian, Paul J. et al. | 2021
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The matrix infrared spectra of fulvenone (C5H4=C=O) and its thermal decomposition productsGenossar, N. / Ormond, T. K. / Baraban, J. H. et al. | 2021
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An excited state coupled-cluster study on indigo dyesLechner, Marvin H. / Neese, Frank / Izsák, Róbert et al. | 2021
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Complex ground-state and excitation energies in coupled-cluster theoryThomas, Simon / Hampe, Florian / Stopkowicz, Stella / Gauss, Jürgen et al. | 2021
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Normal ordered exponential approach to thermal properties and time-correlation functions: general theory and simple examplesNooijen, Marcel / Bao, Songhao et al. | 2021
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Oxidation mechanism of ammonia in water clustersAcosta, Yanitza / Gerber, R. Benny / Varner, Mychel E. et al. | 2021
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Finite-temperature vibrational full configuration interactionQin, Xiuyi / Hirata, So et al. | 2021
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Dissociative electron attachment in C2H via electronic resonancesGulania, Sahil / Krylov, Anna I. et al. | 2021
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Double electron-attachment equation-of-motion coupled-cluster methods with up to 4-particle–2-hole excitations: improved implementation and application to singlet–triplet gaps in ortho-, meta-, and para-benzyne isomersShen, Jun / Piecuch, Piotr et al. | 2021
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Energy correction and analytic energy gradients due to triples in CCSD(T) with spin–orbit coupling on graphic processing units using single-precision dataGuo, Minggang / Wang, Zhifan / Lu, Yanzhao / Wang, Fan et al. | 2021
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Reappraisal of the normal ordered Jeziorski-Monkhorst ansatz in the UGA-OSCC theory for a study of IP, EA and EEChakravarti, Dibyajyoti / Sen, Sangita / Mukherjee, Debashis et al. | 2021
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Introduction to the John Stanton special issueMatthews, Devin A. / Cheng, Lan / Perera, Ajith / Szalay, Péter G. et al. | 2021
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On the role of coupled-clusters' full triple and perturbative quadruple excitations on rovibrational spectra of van der Waals complexesJankowski, Piotr / Grabowska, Ewelina / Szalewicz, Krzysztof et al. | 2021
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UV absorption spectrum and photodissociation dynamics of CH2OO following excitation to the B 1 A′ stateNikoobakht, Behnam / Köppel, Horst et al. | 2021
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Super ccCA (s-ccCA): an approach for accurate transition metal thermochemistryWelch, Bradley K. / Almeida, Nuno M. S. / Wilson, Angela K. et al. | 2021
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Correction| 2021
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Carbon-13 studies of sulphur-terminated carbon chains: chemical bonding, molecular structures, and formation pathwaysMcCarthy, Michael C. / Lee, Kin Long Kelvin / Porterfield, Jessica P. / Changala, P. Bryan / Eckhardt, André K. et al. | 2021
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Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic speciesStauch, Tim / Ganoe, Brad / Wong, Jonathan / Lee, Joonho / Rettig, Adam / Liang, Jiashu / Li, Jie / Epifanovsky, Evgeny / Head-Gordon, Teresa / Head-Gordon, Martin et al. | 2021
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A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integralsNottoli, Tommaso / Gauss, Jürgen / Lipparini, Filippo et al. | 2021
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Four isomers of In2H2: a careful comparison between theory and experimentMull, Henry F. / Franke, Peter R. / Sargent, Caroline / Douberly, Gary E. / Turney, Justin M. / Schaefer III, Henry F. et al. | 2021
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Edge counts for the auxiliary pair graph within the graphical unitary group approachBrozell, Scott R. / Shepard, Ron et al. | 2021
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Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH3, and methylene, CH2, corrected for nonrigid rotor and anharmonic oscillator effectsRuscic, Branko / Bross, David H. et al. | 2021
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Personal foreword: John Stanton special issueBartlett, Rodney J. et al. | 2021