Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

2016 ◽  
Vol 12 (2) ◽  
pp. 595-604 ◽  
Author(s):  
Ryan M. Richard ◽  
Michael S. Marshall ◽  
O. Dolgounitcheva ◽  
J. V. Ortiz ◽  
Jean-Luc Brédas ◽  
...  
Keyword(s):  
Reference Data ◽  
Ionization Potentials ◽  
Basis Set ◽  
Electron Affinities ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Acceptor Molecules

Group IIIa Hydrides XH2 and XH2- (X = B, Al, Ga): Electron Affinities and Singlet-Triplet Splittings Revisited

2003 ◽  
Vol 68 (1) ◽  
pp. 75-88 ◽  
Author(s):  
Ivan Černušák ◽  
Alena Zavažanová ◽  
Juraj Raab ◽  
Pavel Neogrády
Keyword(s):  
Ground State ◽  
Basis Set ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Electron Affinities ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Order Of Magnitude ◽  
Complete Basis Set Limit ◽  
Cluster Methods

Geometries, electron affinities (EA) and singlet-triplet (S-T) splittings of XH2/XH2- molecules (X = B, Al, Ga) are calculated by coupled-cluster methods, using the sequence of basis sets. The EA values and S-T splittings for aluminium and gallium dihydrides are an order of magnitude larger (in absolute values) than those for boron. For boron and aluminium dihydrides, two types of extrapolations towards complete basis set limit are applied, leading to EA = 0.24 eV, ST = -0.01 eV (BH2), and EA = 1.10 eV, ST = -0.62 eV. The best calculated values for gallium dihydrides are EA = 1.13 eV and ST = -0.74 eV. All three S-T splittings favour singlet as the ground state, although the S-T splittings of BH2- is exceptionally small. In addition, vertical electron affinities and vertical electron detachments are reported for these molecules.

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).

Machine-learned electron correlation model based on correlation energy density at complete basis set limit

2019 ◽  
Vol 151 (2) ◽  
pp. 024104 ◽  
Author(s):  
Takuro Nudejima ◽  
Yasuhiro Ikabata ◽  
Junji Seino ◽  
Takeshi Yoshikawa ◽  
Hiromi Nakai
Keyword(s):  
Energy Density ◽  
Electron Correlation ◽  
Correlation Energy ◽  
Basis Set ◽  
Correlation Model ◽  
Model Based ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit
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