Numerical test of SAC-CI methods for calculating vertical ionization energies

Theoretical Chemistry Accounts ◽

10.1007/s00214-016-1988-4 ◽

2016 ◽

Vol 135 (10) ◽

Author(s):

H. H. Corzo ◽

Jared M. Krosser ◽

Annia Galano ◽

J. V. Ortiz

Keyword(s):

Numerical Test ◽

Ionization Energies ◽

Vertical Ionization Energies

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On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

The Journal of Chemical Physics ◽

10.1063/1.4921037 ◽

2015 ◽

Vol 142 (19) ◽

pp. 194114 ◽

Author(s):

Scott McKechnie ◽

George H. Booth ◽

Aron J. Cohen ◽

Jacqueline M. Cole

Keyword(s):

Density Functional Theory ◽

Wave Function ◽

Density Functional ◽

Functional Theory ◽

Ionization Energies ◽

Vertical Ionization Energies

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A Simple Correlation of Anodic Peak Potentials of Silylarenes and Their Vertical Ionization Energies

Organometallics ◽

10.1021/om030609j ◽

2004 ◽

Vol 23 (7) ◽

pp. 1636-1638 ◽

Author(s):

Anand Dhiman ◽

James Y. Becker ◽

Oliver Minge ◽

Hubert Schmidbaur ◽

Thomas Müller

Keyword(s):

Anodic Peak ◽

Simple Correlation ◽

Ionization Energies ◽

Vertical Ionization Energies

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Ground-state and vertical ionization energies versus silicon-silicon-silicon and carbon-carbon-carbon bond angles in trisilane and propane

The Journal of Physical Chemistry ◽

10.1021/j100175a036 ◽

1991 ◽

Vol 95 (22) ◽

pp. 8609-8613 ◽

Author(s):

J. V. Ortiz ◽

J. W. Mintmire

Keyword(s):

Ground State ◽

Carbon Bond ◽

Ionization Energies ◽

Bond Angles ◽

Carbon Carbon Bond ◽

Vertical Ionization Energies ◽

Silicon Silicon

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The electronic structure of Ti(BH4)3: Photoelectron spectra and calculation of vertical ionization energies

Inorganica Chimica Acta ◽

10.1016/j.ica.2007.04.022 ◽

2008 ◽

Vol 361 (2) ◽

pp. 462-466 ◽

Author(s):

Russell G. Egdell ◽

Jennifer C. Green

Keyword(s):

Electronic Structure ◽

Photoelectron Spectra ◽

Ionization Energies ◽

Vertical Ionization Energies

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Calculated Vertical Ionization Energies of the Common α-Amino Acids in the Gas Phase and in Solution

The Journal of Physical Chemistry A ◽

10.1021/jp200503z ◽

2011 ◽

Vol 115 (13) ◽

pp. 2900-2912 ◽

Author(s):

David M. Close

Keyword(s):

Amino Acids ◽

Gas Phase ◽

Ionization Energies ◽

Vertical Ionization Energies

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Assignment of photoelectron spectra of silatranes: first ionization energies and the nature of the dative Si←N contact

Physical Chemistry Chemical Physics ◽

10.1039/c5cp04341g ◽

2015 ◽

Vol 17 (39) ◽

pp. 26225-26237 ◽

Author(s):

Valery F. Sidorkin ◽

Elena F. Belogolova ◽

Evgeniya P. Doronina

Keyword(s):

Photoelectron Spectra ◽

Ionization Energies ◽

Vertical Ionization Energies

The problematic experimental (8–12 eV) photoelectron spectra of silatranes were theoretically studied and the correlation was found between the first vertical ionization energies, VIEs1, and the various characteristics of the coordination Si←N contact.

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Vertical Ionization Energies of Adenine and 9-Methyl Adenine†

The Journal of Physical Chemistry A ◽

10.1021/jp904392z ◽

2009 ◽

Vol 113 (52) ◽

pp. 14630-14635 ◽

Author(s):

O. Dolgounitcheva ◽

V. G. Zakrzewski ◽

J. V. Ortiz

Keyword(s):

Ionization Energies ◽

Vertical Ionization Energies

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DNA Lesion Can Facilitate Base Ionization: Vertical Ionization Energies of Aqueous 8-Oxoguanine and its Nucleoside and Nucleotide

The Journal of Physical Chemistry B ◽

10.1021/jp5111086 ◽

2014 ◽

Vol 118 (48) ◽

pp. 13833-13837 ◽

Author(s):

Vladimír Palivec ◽

Eva Pluhařová ◽

Isaak Unger ◽

Bernd Winter ◽

Pavel Jungwirth

Keyword(s):

Ionization Energies ◽

Vertical Ionization Energies

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Linear correlation of vertical ionization energies and partial charges on acetaldehyde and methyl formate radicals in various solvents

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137311 ◽

2020 ◽

Vol 746 ◽

pp. 137311

Author(s):

Constantinos D. Zeinalipour-Yazdi ◽

Kevin Lam

Keyword(s):

Linear Correlation ◽

Methyl Formate ◽

Ionization Energies ◽

Partial Charges ◽

Vertical Ionization Energies

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Vertical ionization energies of cubane

Chemical Physics Letters ◽

10.1016/0009-2614(94)01147-8 ◽

1994 ◽

Vol 230 (3) ◽

pp. 313-316 ◽

Author(s):

V.G. Zakrzewski ◽

J.V. Ortiz

Keyword(s):

Ionization Energies ◽

Vertical Ionization Energies

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