Accurate Density-Functional Calculation of Core-Electron Binding Energies of Some Substituted Benzenes

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.73.2453 ◽

2000 ◽

Vol 73 (11) ◽

pp. 2453-2460 ◽

Author(s):

Yuji Takahata ◽

Delano Pun Chong

Keyword(s):

Density Functional ◽

Binding Energies ◽

Density Functional Calculation ◽

Core Electron ◽

Substituted Benzenes ◽

Electron Binding Energies ◽

Electron Binding

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Density‐functional calculation of core‐electron binding energies of C, N, O, and F

The Journal of Chemical Physics ◽

10.1063/1.469758 ◽

1995 ◽

Vol 103 (5) ◽

pp. 1842-1845 ◽

Author(s):

Delano P. Chong

Keyword(s):

Density Functional ◽

Binding Energies ◽

Density Functional Calculation ◽

Core Electron ◽

Electron Binding Energies ◽

Electron Binding

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Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (III). Extension to open-shell molecules

Chemical Physics ◽

10.1016/s0301-0104(97)81401-2 ◽

1997 ◽

Vol 216 (1-2) ◽

pp. 99-104 ◽

Author(s):

Ching-Han Hu ◽

Delano P. Chong

Keyword(s):

Density Functional ◽

Binding Energies ◽

Basis Set ◽

Density Functional Calculation ◽

Core Electron ◽

Triple Zeta ◽

Electron Binding Energies ◽

Electron Binding

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Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach

The Journal of Chemical Physics ◽

10.1063/1.480279 ◽

1999 ◽

Vol 111 (21) ◽

pp. 9485-9492 ◽

Author(s):

Germán Cavigliasso ◽

Delano P. Chong

Keyword(s):

Total Energy ◽

Density Functional ◽

Energy Difference ◽

Binding Energies ◽

Density Functional Calculation ◽

Core Electron ◽

Total Energy Difference ◽

Electron Binding Energies ◽

Electron Binding

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Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases

Chemical Physics ◽

10.1016/s0301-0104(97)81400-0 ◽

1997 ◽

Vol 216 (1-2) ◽

pp. 91-98 ◽

Author(s):

Mark Pulfer ◽

Ching-Han Hu ◽

Defano P. Chong

Keyword(s):

Density Functional ◽

Binding Energies ◽

Basis Set ◽

Density Functional Calculation ◽

Core Electron ◽

Triple Zeta ◽

Electron Binding Energies ◽

Electron Binding

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Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers

Chemical Physics Letters ◽

10.1016/0009-2614(95)01442-x ◽

1996 ◽

Vol 249 (5-6) ◽

pp. 491-495 ◽

Author(s):

Delano P. Chong ◽

Ching-Han Hu ◽

Patrick Duffy

Keyword(s):

Density Functional ◽

Binding Energies ◽

Basis Set ◽

Density Functional Calculation ◽

Core Electron ◽

Triple Zeta ◽

Electron Binding Energies ◽

Electron Binding

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Accurate density functional calculation of core electron binding energies

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/s0368-2048(96)03096-4 ◽

1997 ◽

Vol 83 (2-3) ◽

pp. 227-234 ◽

Author(s):

C Bureau ◽

D.P Chong ◽

G Lécayon ◽

J Delhalle

Keyword(s):

Density Functional ◽

Binding Energies ◽

Density Functional Calculation ◽

Core Electron ◽

Electron Binding Energies ◽

Electron Binding

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Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6

The Journal of Chemical Physics ◽

10.1063/1.476340 ◽

1998 ◽

Vol 108 (21) ◽

pp. 8950-8956 ◽

Author(s):

Delano P. Chong ◽

Ching-Han Hu

Keyword(s):

Density Functional ◽

Binding Energies ◽

Basis Set ◽

Density Functional Calculation ◽

Core Electron ◽

Triple Zeta ◽

Electron Binding Energies ◽

Electron Binding

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Density functional calculation of core-electron binding energies of transition metal carbonyl and nitrosyl complexes

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01123-2 ◽

1996 ◽

Vol 262 (6) ◽

pp. 733-736 ◽

Author(s):

Ching-Han Hu ◽

Delano P. Chong

Keyword(s):

Transition Metal ◽

Density Functional ◽

Metal Carbonyl ◽

Binding Energies ◽

Density Functional Calculation ◽

Core Electron ◽

Nitrosyl Complexes ◽

Electron Binding Energies ◽

Electron Binding

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Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:1<44::aid-qua4>3.0.co;2-h ◽

2000 ◽

Vol 76 (1) ◽

pp. 44-50 ◽

Author(s):

Delano P. Chong ◽

Germ�n Cavigliasso

Keyword(s):

Density Functional ◽

Binding Energies ◽

Density Functional Calculation ◽

Core Electron ◽

Electron Binding Energies ◽

Electron Binding

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Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/s0368-2048(99)00081-x ◽

2000 ◽

Vol 106 (1) ◽

pp. 1-6 ◽

Author(s):

Delano P Chong ◽

Christophe Bureau

Keyword(s):

Density Functional ◽

Binding Energies ◽

Basis Set ◽

Density Functional Calculation ◽

Core Electron ◽

Triple Zeta ◽

Electron Binding Energies ◽

Electron Binding

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