Quantum-chemical calculation of antiviral dexamethasone medication by mndo, ab initio and dft methods

2020 ◽  
pp. 3-4
Author(s):  
Alexandr Rakhimov ◽  
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Dft Methods ◽  
Ab Initio And Dft

scholarly journals Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<p>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</p>

scholarly journals Geometric and Energetic Data from Quantum Chemical Calculations of Halobenzenes and Xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<div>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</div>

scholarly journals Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<p>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</p>

scholarly journals Geometric and Energetic Data from Quantum Chemical Calculations of Halobenzenes and Xylenes

2019 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<div>This article presents theoretical data on geometric and</div><div>energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure</div><div>of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</div>

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