True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of Guanine···Cytosine, Adenine···Thymine, and Their 9- and 1-Methyl Derivatives:  Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Experiment

2003 ◽  
Vol 125 (50) ◽  
pp. 15608-15613 ◽  
Author(s):  
Petr Jurečka ◽  
Pavel Hobza
Keyword(s):  
Basis Set ◽  
Comparison With Experiment ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Stabilization Energies ◽  
Methyl Derivatives ◽  
Adenine Thymine ◽  
Hydrogen Bonded

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Evaluation of integrals appearing in the hylleraasCI method by expanding 1/rij in terms of a complete basis set

1994 ◽  
Vol 52 (S28) ◽  
pp. 39-48 ◽  
Author(s):  
J. E. P�rez ◽  
H. H. Cuenya ◽  
F. S. Ortiz ◽  
R. H. Contreras ◽  
H. Grinberg ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

2009 ◽  
Vol 113 (15) ◽  
pp. 3555-3559 ◽  
Author(s):  
Desiree M. Bates ◽  
Gregory S. Tschumper
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

Complete basis set limit ionization potentials of O3 and NO2 using the multiconfigurational spin tensor electron propagator method (MCSTEP)

1998 ◽  
Vol 238 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Alexander J. McKellar ◽  
Dodi Heryadi ◽  
Danny L. Yeager ◽  
Jeffrey A. Nichols
Keyword(s):  
Ionization Potentials ◽  
Basis Set ◽  
Spin Tensor ◽  
Electron Propagator ◽  
Complete Basis ◽  
Propagator Method ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

2011 ◽  
Vol 49 (5) ◽  
pp. 231-236 ◽  
Author(s):  
Teobald Kupka ◽  
Michał Stachów ◽  
Marzena Nieradka ◽  
Jakub Kaminsky ◽  
Tadeusz Pluta ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Nuclear Magnetic

scholarly journals Quantum Calculations to Estimate the Heat of Hydrogenation Theoretically

2020 ◽  
Author(s):  
Ali Amir Khairbek
Keyword(s):  
Unsaturated Hydrocarbon ◽  
Experimental Results ◽  
Basis Set ◽  
Good Linear ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
The Mean ◽  
Experimental Values ◽  
Linear Correlations

Standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by CCSD(T) theory with complete basis set cc-pVXZ, where X = DZ, TZ, as well as by complete basis set limit extrapolation. Geometries of reactants and products were optimized at the M06-2X/6-31g(d) level. This M06-2X geometries were used in the CCSD(T)/cc-pVXZ//M06-2X/6-31g(d) and cc-pV(DT)Z extrapolation calculations. (MAD) the mean absolute deviations of the enthalpies of hydrogenation between the calculated and experimental results that range from 8.8 to 3.4 kJ mol−1 based on the Comparison between the calculation at CCSD(T) and experimental results. The MAD value has improved and decreased to 1.5 kJ mol−1 after using complete basis set limit extrapolation. The deviations of the experimental values are located inside the “chemical accuracy” (±1 kcal mol−1 ≈ ±4.2 kJ mol−1) as some results showed. A very good linear correlations between experimental and calculated enthalpies of hydro-genation have been obtained at CCSD(T)/cc-pVTZ//M06-2X/6-31g(d) level and CCSD(T)/cc-pV(DT)Z extrapolation levels (SD =2.11 and 2.12 kJ mol−1, respectively).

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