High-Level ab Initio Predictions for the Ionization Energies and Heats of Formation of Five-Membered-Ring Molecules: Thiophene, Furan, Pyrrole, 1,3-Cyclopentadiene, and Borole, C4H4X/C4H4X+(X = S, O, NH, CH2, and BH)

Po-Kam Lo; Kai-Chung Lau

doi:10.1021/jp110499c

High-Level ab Initio Predictions for the Ionization Energies and Heats of Formation of Five-Membered-Ring Molecules: Thiophene, Furan, Pyrrole, 1,3-Cyclopentadiene, and Borole, C4H4X/C4H4X+(X = S, O, NH, CH2, and BH)

The Journal of Physical Chemistry A ◽

10.1021/jp110499c ◽

2011 ◽

Vol 115 (5) ◽

pp. 932-939 ◽

Cited By ~ 14

Author(s):

Po-Kam Lo ◽

Kai-Chung Lau

Keyword(s):

Ab Initio ◽

Membered Ring ◽

Heats Of Formation ◽

Ionization Energies ◽

Ring Molecules ◽

High Level

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High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n = 1 and 2)

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b09491 ◽

2017 ◽

Vol 121 (3) ◽

pp. 669-679 ◽

Cited By ~ 9

Author(s):

Yi Pan ◽

Zhihong Luo ◽

Yih-Chung Chang ◽

Kai-Chung Lau ◽

C. Y. Ng

Keyword(s):

Ab Initio ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Titanium Oxides ◽

Ionization Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

High Level

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High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Vanadium Methylidene, Vanadium Methyl Species, and Their Cations (VCH2/VCH2+, VCH3/VCH3+)

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c01381 ◽

2021 ◽

Author(s):

Chow-shing Lam ◽

Kai-chung Lau

Keyword(s):

Ab Initio ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Ionization Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

High Level

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Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level ab Initio Procedures

The Journal of Physical Chemistry A ◽

10.1021/jp034851f ◽

2003 ◽

Vol 107 (29) ◽

pp. 5617-5630 ◽

Cited By ~ 49

Author(s):

Michael B. Sullivan ◽

Mark A. Iron ◽

Paul C. Redfern ◽

Jan M. L. Martin ◽

Larry A. Curtiss ◽

...

Keyword(s):

Alkali Metal ◽

Metal Oxides ◽

Ab Initio ◽

Alkaline Earth ◽

Earth Metal ◽

Heats Of Formation ◽

Alkaline Earth Metal ◽

Alkaline Earth Metal Oxides ◽

High Level

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Accurate ab initio predictions of ionization energies and heats of formation for the 2-propyl, phenyl, and benzyl radicals

The Journal of Chemical Physics ◽

10.1063/1.2148950 ◽

2006 ◽

Vol 124 (4) ◽

pp. 044323 ◽

Cited By ~ 21

Author(s):

K.-C. Lau ◽

C. Y. Ng

Keyword(s):

Ab Initio ◽

Heats Of Formation ◽

Ionization Energies ◽

Benzyl Radicals

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Heats of Formation of 1,3,5,7-Cyclooctatetraene and Bicyclo[4.2.0]octa-2,4,7-triene. A High-Level ab Initio Study

The Journal of Physical Chemistry A ◽

10.1021/jp9814303 ◽

1998 ◽

Vol 102 (26) ◽

pp. 4949-4951 ◽

Cited By ~ 5

Author(s):

O. Castaño ◽

R. Notario ◽

R. Gomperts ◽

J.-L. M. Abboud ◽

R. Palmeiro ◽

...

Keyword(s):

Ab Initio ◽

Heats Of Formation ◽

Ab Initio Study ◽

High Level

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Accurate ab initio Predictions of Ionization Energies and Heats of Formation for Cyclopropenylidene, Propargylene and Propadienylidene

Chinese Journal of Chemical Physics ◽

10.1360/cjcp2006.19(1).29.10 ◽

2006 ◽

Vol 19 (1) ◽

pp. 29-38 ◽

Cited By ~ 25

Author(s):

K. C. Lau ◽

C. Y. Ng

Keyword(s):

Ab Initio ◽

Heats Of Formation ◽

Ionization Energies

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High level ab initio and density functional theory calculations of the dissociation energies, ionization energies, geometrical variations, and vibrational modes of ground and excited CO2, CO2+, and CO22+

International Journal of Quantum Chemistry ◽

10.1002/qua.10020 ◽

2002 ◽

Vol 86 (6) ◽

pp. 541-568 ◽

Cited By ~ 15

Author(s):

Abraham F. Jalbout

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Modes ◽

Functional Theory ◽

Ionization Energies ◽

Dissociation Energies ◽

High Level

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High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of cobalt carbide (CoC) and its cation (CoC+)

The Journal of Chemical Physics ◽

10.1063/1.4792718 ◽

2013 ◽

Vol 138 (9) ◽

pp. 094302 ◽

Cited By ~ 19

Author(s):

Kai-Chung Lau ◽

Yi Pan ◽

Chow-Shing Lam ◽

Huang Huang ◽

Yih-Chung Chang ◽

...

Keyword(s):

Ab Initio ◽

Ionization Energy ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Cobalt Carbide ◽

High Level

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High-level ab initio predictions for the ionisation energy, bond dissociation energies and heats of formation of zirconium oxide and its cation (ZrO/ZrO+)

Molecular Physics ◽

10.1080/00268976.2018.1434906 ◽

2018 ◽

Vol 116 (19-20) ◽

pp. 2709-2718 ◽

Cited By ~ 3

Author(s):

Chow-Shing Lam ◽

Kai-Chung Lau ◽

Cheuk-Yiu Ng

Keyword(s):

Ab Initio ◽

Zirconium Oxide ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Ionisation Energy ◽

Bond Dissociation ◽

Dissociation Energies ◽

High Level

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High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of nickel carbide (NiC) and its cation (NiC+)

The Journal of Chemical Physics ◽

10.1063/1.3479759 ◽

2010 ◽

Vol 133 (11) ◽

pp. 114304 ◽

Cited By ~ 21

Author(s):

Kai-Chung Lau ◽

Yih Chung Chang ◽

Xiaoyu Shi ◽

C. Y. Ng

Keyword(s):

Ab Initio ◽

Ionization Energy ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Nickel Carbide ◽

High Level

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