Gershom's thermochemistry [43 articles] Export Sort

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	Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets [My Copy] The Journal of Chemical Physics, Vol. 131, No. 19. (2009), 194105. by J. Grant Hill, Kirk A. Peterson, Gerald Knizia, Hans J. Werner posted to thermochemistry extrapolation explicitly-correlated-methods basis-sets by Gershom on 2009-11-27 17:35:07 as
	Ab Initio Thermochemistry with High-Level Isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F)† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Dirk Bakowies posted to thermochemistry by Gershom on 2009-10-03 08:33:52 as
	Combined Jahn−Teller and Pseudo-Jahn−Teller Effect in the CO3 Molecule: A Seven-State Six-Mode Problem [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Yang Liu, Isaac B. Bersuker, Wenli Zou, James E. Boggs posted to thermochemistry jahn_teller_effect by Gershom on 2009-09-26 06:33:27 as
	Heats of Formation of the H1,2OmSn (m, n = 0−3) Molecules from Electronic Structure Calculations [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Daniel J. Grant, David A. Dixon, Joseph S. Francisco, David Feller, Kirk A. Peterson posted to thermochemistry sulfur_compounds sulfur atmospheric by Gershom on 2009-09-26 06:31:11 as
	Performance of the correlation-consistent composite approach for sulfur species [My Copy] Journal of Sulfur Chemistry, Vol. 29, No. 3. (2008), pp. 353-365. by T. Gavin Williams, Angela K. Wilson posted to thermochemistry sulfur by Gershom on 2009-09-21 11:15:55 as
	Thermochemistry of 35 selected sulfur compounds, a comparison between experiment and theory [My Copy] Journal of Sulfur Chemistry, Vol. 29, No. 3. (2008), pp. 327-352. by Pablo A. Denis posted to thermochemistry sulfur_compounds by Gershom on 2009-09-18 13:52:20 as
	Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 36. (10 September 2009), pp. 9861-9873. by David C. Graham, Ambili S. Menon, Lars Goerigk, Stefan Grimme, Leo Radom posted to weak-interactions thermochemistry double-hybrids by Gershom on 2009-09-18 10:08:33 as
	Photodissociation Imaging of Diatomic Sulfur (S2)† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Pim W. J. M. Frederix, Chung-Hsin Yang, Gerrit C. Groenenboom, et al.David H. Parker, Koutayba Alnama, Colin M. Western, Andrew J. Orr-Ewing posted to thermochemistry sulfur spectroscopic_data by Gershom on 2009-09-16 08:37:29 as
	Thermal Decomposition of NH2OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by S. J. Klippenstein, L. B. Harding, B. Ruscic, et al.R. Sivaramakrishnan, N. K. Srinivasan, M. C. Su, J. V. Michael posted to thermochemistry nox kinetics atct by Gershom on 2009-09-02 07:30:29 as
	The Contributions of Through-Bond Interactions to the Singlet−Triplet Energy Difference in 1,3-Dehydrobenzene [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Haiyan Wei, David A. Hrovat, Yirong Mo, Roald Hoffmann, Weston T. Borden posted to thermochemistry m-benzyne by Gershom on 2009-08-28 11:57:20 as
	Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Xiao He, Laszlo Fusti-Molnar, Kenneth M. Merz posted to thermochemistry proton-affinity basicity by Gershom on 2009-08-21 09:12:58 as
	Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Zn Complexes [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Michael N. Weaver, Yue Yang, Kenneth M. Merz posted to zinc-complexes thermochemistry dft ab-initio by Gershom on 2009-08-20 08:24:38 as
	Accurate thermochemistry for transition metal complexes from first-principles calculations [My Copy] The Journal of Chemical Physics, Vol. 131, No. 2. (2009), 024106. by Nathan J. Deyonker, T. Gavin Williams, Adam E. Imel, Thomas R. Cundari, Angela K. Wilson posted to ccca thermochemistry transition-metal by Gershom on 2009-07-11 13:01:59 as
	Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 107, No. 8. (2009), pp. 963-975. by Florian A. Bischoff, Sandra Wolfsegger, David P. Tew, Wim Klopper posted to ab-initio basis-sets explicitly-correlated-methods thermochemistry by Gershom on 2009-06-02 17:03:05 as
	Towards the intrinsic error of the correlation consistent Composite Approach (ccCA) [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 107, No. 8. (2009), pp. 1107-1121. by Nathan J. Deyonker, Brent R. Wilson, Aaron W. Pierpont, Thomas R. Cundari, Angela K. Wilson posted to ab-initio ccca thermochemistry by Gershom on 2009-06-02 16:55:27 as
	Investigation of Gaussian4 Theory for Transition Metal Thermochemistry [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Nicholas J. Mayhall, Krishnan Raghavachari, Paul C. Redfern, Larry A. Curtiss posted to g4 thermochemistry transition-metal by Gershom on 2009-04-04 14:49:55 as along with 1 person Fortran
	Correlation of the chemical thermodynamic properties of alkane hydrocarbons [My Copy] The Journal of Chemical Physics, Vol. 60, No. 8. (1974), pp. 3144-3165. by D. W. Scott posted to alkanes thermochemistry thermodynamic-functions by Gershom on 2009-04-02 09:28:19 as
	Thermochemistry and Electronic Structure of Small Boron and Boron Oxide Clusters and Their Anions [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Minh T. Nguyen, Myrna H. Matus, Vu T. Ngan, Daniel J. Grant, David A. Dixon posted to boron-clusters electron-affinities thermochemistry by Gershom on 2009-04-01 07:28:54 as
	Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest CX Bonds Known? [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by John M. Simmie, Henry J. Curran posted to c-h strong-bonds thermochemistry by Gershom on 2009-04-01 06:41:46 as
	Sequential bond energies of Pt+(NH3)x (x=1–4) determined by collision-induced dissociation and theory [My Copy] International Journal of Mass Spectrometry, Vol. 227, No. 1. (15 May 2003), pp. 47-62. by R. Liyanage, M. L. Styles, R. A. J. O'Hair, P. B. Armentrout posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:50:32 as
	Activation of O2 and CO2 by PtO+: The Thermochemistry of PtO2+ [My Copy] The Journal of Physical Chemistry A, Vol. 107, No. 42. (1 October 2003), pp. 8915-8922. by Xiao-Guang Zhang, P. B. Armentrout posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:48:41 as
	Activation of O2, CO, and CO2 by Pt+: The Thermochemistry of PtO+ [My Copy] The Journal of Physical Chemistry A, Vol. 107, No. 42. (1 October 2003), pp. 8904-8914. by Xiao-Guang Zhang, P. B. Armentrout posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:47:54 as
	Relativistic Effects in Gas-Phase Ion Chemistry: An Experimentalist's View [My Copy] Angewandte Chemie International Edition, Vol. 42, No. 37. (2003), pp. 4442-4454. by Helmut Schwarz posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:44:49 as
	Activation of Methane by MH+ (M = Fe, Co, and Ni): A Combined Mass Spectrometric and DFT Study† [My Copy] The Journal of Physical Chemistry A, Vol. 108, No. 45. (1 November 2004), pp. 9755-9761. by Qiang Zhang, Michael T. Bowers posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:43:14 as
	Activation of methane by Rh(0): Evidence for direct insertion of rhodium into the C–H bond at cryogenic temperatures [My Copy] Chemical Physics Letters, Vol. 412, No. 1-3. (25 August 2005), pp. 46-49. by G. Wang, M. Chen, M. Zhou posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:42:07 as
	Competitive Activation of C&bond;H and C&bond;X Bonds in Reactions of Pt<SUP><FONT SIZE='-1'>+</FONT></SUP> with CH<SUB><FONT SIZE='-1'>3</FONT></SUB>X (X=F,Cl): Experiment and Theory [My Copy] ChemPhysChem, Vol. 9, No. 6. (2008), pp. 873-881. by Xiang Zhao, Alan C. Hopkinson, Diethard K. Bohme posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:40:17 as
	Potential Energy Surface for Activation of Methane by Pt+: A Combined Guided Ion Beam and DFT Study [My Copy] Journal of the American Chemical Society, Vol. 123, No. 23. (1 June 2001), pp. 5563-5575. by Xiao-Guang Zhang, Rohana Liyanage, P. B. Armentrout posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:38:10 as
	REACTIONS AND THERMOCHEMISTRY OF SMALL TRANSITION METAL CLUSTER IONS [My Copy] Annual Review of Physical Chemistry, Vol. 52, No. 1. (2001), pp. 423-461. by P. B. Armentrout posted to review thermochemistry transition-metal by Gershom on 2009-03-30 16:37:01 as
	Reactions of Pt[sup +] with H[sub 2], D[sub 2], and HD: Effect of lanthanide contraction on reactivity and thermochemistry [My Copy] The Journal of Chemical Physics, Vol. 116, No. 13. (2002), 5565. by Xiao-Guang Zhang, P. B. Armentrout posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:34:57 as
	On the Mechanisms of Degenerate Ligand Exchange in [M(CH3)]+/CH4 Couples (M=Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt) as Explored by Mass Spectrometric and Computational Studies: Oxidative Addition/Reductive Elimination versus Ï-Complex-Assisted Metathesis [My Copy] Chemistry - A European Journal, Vol. 14, No. 17. (09 June 2008), pp. 5229-5236. by Marc Armélin, Maria Schlangen, Helmut Schwarz posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:26:10 as
	Thermal Activation of Methane by Group 10 Metal Hydrides MH<SUP><FONT SIZE='-1'>+</FONT></SUP>: The Same and Not the Same13 [My Copy] Angewandte Chemie International Edition, Vol. 46, No. 29. (2007), pp. 5614-5617. by Maria Schlangen, Helmut Schwarz posted to thermochemistry transition-metal by Gershom on 2009-03-30 16:23:18 as
	Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory [My Copy] Chemical Physics, Vol. 356, No. 1-3. (17 February 2009), pp. 14-24. by Wim Klopper, Branko Ruscic, David P. Tew, Florian A. Bischoff, Sandra Wolfsegger posted to active-thermochemical-tables atct explicitly-correlated-methods thermochemistry by Gershom on 2009-03-27 10:34:48 as
	Heats of combustion, formation, and insomerization [sic] of ten C4 hydrocarbons [My Copy] Journal of Research of the National Bureau of Standards, Vol. 46 (1951), pp. 106-112. by E. J. Prosen, F. W. Maron, F. D. Rossini posted to butane butene c4-hydrocarbons experimental thermochemistry by Gershom on 2009-03-23 12:37:09 as
	Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method [My Copy] The Journal of Chemical Physics, Vol. 130, No. 11. (2009), 114108. by Frank Neese, Frank Wennmohs, Andreas Hansen posted to cepa correlation thermochemistry by Gershom on 2009-03-23 11:33:15 as
	Measurements of heats of combustion by flame calorimetry. Part 4.-n-Pentane, isopentane, neopentane [My Copy] Trans. Faraday Soc., Vol. 63 (1967), pp. 2357-2361. by G. Pilcher, J. D. M. Chadwick posted to experimental pentane thermochemistry by Gershom on 2009-03-23 08:58:18 as
	Measurements of heats of combustion by flame calorimetry. Part 8.-Methane, ethane, propane, n-butane and 2-methylpropane [My Copy] J. Chem. Soc., Faraday Trans. 1:, Vol. 68 (1972), pp. 2224-2229. by D. A. Pittam, G. Pilcher posted to butane experimental thermochemistry by Gershom on 2009-03-23 08:54:22 as
	Heats of Combustion and of Formation of the Nine Isomeric Heptanes in the Liquid State [My Copy] Journal of the American Chemical Society, Vol. 63, No. 10. (1 October 1941), pp. 2730-2732. by George F. Davies, E. C. Gilbert posted to experimental heptane thermochemistry by Gershom on 2009-03-23 08:50:43 as
	Enthalpies of combustion of toluene, benzene, cyclohexane, cyclohexene, methylcyclopentane, 1-methylcyclopentene, and n-hexane [My Copy] Journal of Chemical & Engineering Data, Vol. 14, No. 1. (1 January 1969), pp. 102-106. by William D. Good, Norris K. Smith posted to experimental hexane thermochemistry by Gershom on 2009-03-23 08:42:44 as
	The enthalpies of combustion and formation of the isomeric pentanes1, 2 [My Copy] The Journal of Chemical Thermodynamics, Vol. 2, No. 2. (March 1970), pp. 237-244. by W. Good posted to experimental pentane thermochemistry by Gershom on 2009-03-23 08:42:11 as
	The enthalpies of combustion and formation of n-octane and 2,2,3,3-tetramethylbutane1, 2 [My Copy] The Journal of Chemical Thermodynamics, Vol. 4, No. 5. (September 1972), pp. 709-714. by W. Good posted to experimental octane thermochemistry by Gershom on 2009-03-23 08:41:17 as
	Uncertainties in scaling factors for ab initio vibrational zero-point energies [My Copy] The Journal of Chemical Physics, Vol. 130, No. 11. (2009), 114102. by Karl K. Irikura, Russell D. Johnson, I. Ii, Raghu N. Kacker, Rüdiger Kessel posted to scaling-factors thermochemistry uncertainties zero-point-vibrational-energy zpve by Gershom on 2009-03-20 15:29:49 as
	A Hierarchy of Homodesmotic Reactions for Thermochemistry [My Copy] Journal of the American Chemical Society, Vol. 131, No. 7. (25 February 2009), pp. 2547-2560. by Steven E. Wheeler, Kendall N. Houk, Paul Schleyer, Wesley D. Allen posted to alkanes homodesmotic hypohomodesmotic isodesmic thermochemistry by Gershom on 2009-03-19 08:32:10 as
	Identification and treatment of internal rotation in normal mode vibrational analysis [My Copy] The Journal of Chemical Physics, Vol. 108, No. 6. (1998), pp. 2314-2325. by Philippe Y. Ayala, Bernhard H. Schlegel posted to correction hindered rotor thermochemistry by Gershom on 2009-03-13 13:12:57 as along with 1 person zimros

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Gershom's thermochemistry [43 articles] Export Sort

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