"RIV/00216305:26310/12:PU99401!RIV15-MSM-26310___" . "3"^^ . . . "RIV/00216305:26310/12:PU99401" . "Al Mahmoud Alsheikh, Amer" . . "Geometry optimization (MP2/VDZ) and standard Kohn-Sham density functional theory [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ] methods have been carried out to calculate electronic energy and investigate the molecular electronic structure and visualise the electron density and molecular orbitals for propane and its fragments. The system used here is MOLPRO. Electron density and molecular orbitals have been visualized using Visual molecular dynamics (VMD) program. The calculated value of geometry optimization for propane were -3218.0469 eV using second-order (MP2) Moller-Plesset perturbation theory (MP2) as a calculation method and valence double zeta as a basis set. Results of density functional theory calculations for propane were -3209.94, -3209.94, -3239, and -3239.16 eV using methods [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ], respectively."@en . "130212" . "\u017D\u00EDdek, Jan" . "Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation" . . "11" . . . "ID - Indon\u00E9sk\u00E1 republika" . . . "Kr\u010Dma, Franti\u0161ek" . . "5"^^ . . . "Geometry optimization (MP2/VDZ) and standard Kohn-Sham density functional theory [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ] methods have been carried out to calculate electronic energy and investigate the molecular electronic structure and visualise the electron density and molecular orbitals for propane and its fragments. The system used here is MOLPRO. Electron density and molecular orbitals have been visualized using Visual molecular dynamics (VMD) program. The calculated value of geometry optimization for propane were -3218.0469 eV using second-order (MP2) Moller-Plesset perturbation theory (MP2) as a calculation method and valence double zeta as a basis set. Results of density functional theory calculations for propane were -3209.94, -3209.94, -3239, and -3239.16 eV using methods [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ], respectively." . "[5ECF498AE4E4]" . "An international Journal of Science, Engineering and Technology World Academy of Science Engineering and Technology" . "2010-376X" . . . "Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation" . "S" . . . "Al Mahmoud Alsheikh, Amer" . "Ab initio, propane structure, DFT"@en . "26310" . "Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation"@en . "Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation"@en . "3"^^ . "6" .