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Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methods

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Al-Azhar University – Gaza
Safi Z.S.; Wazzan N.; Aqel H.
Safi, Zaki S. (16199979600); Wazzan, Nuha (36155094500); Aqel, Halima (57418312300)
16199979600; 36155094500; 57418312300
2022
Chemical Physics Letters
Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methods
791
Elsevier B.V.
139349
Chemistry Department, Faculty of Science, Al Azhar University–Gaza, Gaza, Palestine; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia
Safi Z.S., Chemistry Department, Faculty of Science, Al Azhar University–Gaza, Gaza, Palestine; Wazzan N., Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia; Aqel H., Chemistry Department, Faculty of Science, Al Azhar University–Gaza, Gaza, Palestine
Z.S. Safi; Chemistry Department, Faculty of Science, Al Azhar University–Gaza, Gaza, Palestine; email: zaki.safi@gmail.com
34
10.1016/j.cplett.2022.139349
Adiabatic ionization potential; G3B3; Hybrid DFT; Solvent effect; Vertical ionization potential
Ionization potential; Statistical mechanics; Adiabatic ionization potential; Basis sets; CBS-QB3; DFT-B3LYP; Error metrices; G3b3; Hybrid DFT; Multilevels; Solvent effects; Vertical ionization potentials; Solvents