Cation–π complexes between alkali metal cation andpara-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations

2006 ◽  
Vol 104 (13-14) ◽  
pp. 2317-2325 ◽  
Author(s):  
W. Zierkiewicz ◽  
D. Michalska ◽  
J. Černý ◽  
P. Hobza
Keyword(s):  
Thermodynamic Properties ◽  
Alkali Metal ◽  
Metal Cation ◽  
Alkali Metal Cation ◽  
Binding Energies ◽  
Basis Set ◽  
Dft Study ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

Complete basis set limit ofAb initio binding energies and geometrical parameters for various typical types of complexes

2008 ◽  
Vol 29 (8) ◽  
pp. 1208-1221 ◽  
Author(s):  
Seung Kyu Min ◽  
Eun Cheol Lee ◽  
Han Myoung Lee ◽  
Dong Young Kim ◽  
Dongwook Kim ◽  
...  
Keyword(s):  
Binding Energies ◽  
Basis Set ◽  
Geometrical Parameters ◽  
Complete Basis ◽  
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).

Sign in / Sign up

Export Citation Format

Share Document