Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited (English)
- New search for: Yockel, Scott
- New search for: Wilson, Angela K.
- New search for: Yockel, Scott
- New search for: Wilson, Angela K.
In:
Theoretical Chemistry Accounts
;
120
, 1
;
119-131
;
2007
- Article (Journal) / Electronic Resource
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Title:Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited
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Contributors:Yockel, Scott ( author ) / Wilson, Angela K. ( author )
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Published in:Theoretical Chemistry Accounts ; 120, 1 ; 119-131
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Publisher:
- New search for: Springer-Verlag
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Place of publication:Berlin/Heidelberg
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Publication date:2007-06-07
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Size:13 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 120, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Mark S. GordonBaldridge, Kim K. / Schmidt, Michael W. et al. | 2007
- 5
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A microsolvation approach to the prediction of the relative enthalpies and free energies of hydration for ammonium ionsMerrill, G. N. / Fletcher, G. D. et al. | 2007
- 23
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Calculating molecular vibrational spectra beyond the harmonic approximationLin, Ching Yeh / Gilbert, Andrew T. B. / Gill, Peter M. W. et al. | 2007
- 37
-
Improved wood–kirkwood detonation chemical kineticsGlaesemann, Kurt R. / Fried, Laurence E. et al. | 2007
- 45
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Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anionVanovschi, Vitalii / Krylov, Anna I. / Wenthold, Paul G. et al. | 2007
- 59
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Application of renormalized coupled-cluster methods to potential function of waterPiecuch, Piotr / Włoch, Marta / Varandas, António J. C. et al. | 2007
- 79
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Cluster study of surface radicals of Si(111)-7 × 7 reconstructed surfaceLee, Hee Soon / Choi, Cheol Ho et al. | 2007
- 85
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Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in $ WH_{4} $ and $ OsH_{4} $Hisashima, Taka-aki / Matsushita, Takeshi / Asada, Toshio / Koseki, Shiro / Toyota, Azumao et al. | 2007
- 95
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Quantum chemical prediction of the 13C NMR shifts in alkyl and chlorocorannulenes: correction of chlorine effectsBaldridge, Kim K. / Siegel, Jay S. et al. | 2007
- 107
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Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theoryHuynh, Lam K. / Truong, Thanh N. et al. | 2007
- 119
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Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisitedYockel, Scott / Wilson, Angela K. et al. | 2007
- 133
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Towards a special-purpose computer for Hartree–Fock computationsRamdas, Tirath / Egan, Gregory / Abramson, David / Baldridge, Kim et al. | 2007
- 155
-
Ab initio molecular orbital study of the insertion of $ H_{2} $ into POSS compoundsKudo, T. / Akasaka, M. / Gordon, M. S. et al. | 2007
- 167
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Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophoresNguyen, Kiet A. / Day, Paul N. / Pachter, Ruth et al. | 2007
- 177
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Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imineSakai, Shogo et al. | 2007
- 185
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A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methodsIshimura, Kazuya / Nagase, Shigeru et al. | 2007
- 191
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An ab initio molecular dynamics study on the dissociative recombination reaction of $ HD_{2} $$ O^{+} $ + $ e^{−} $Kayanuma, Megumi / Taketsugu, Tetsuya / Ishii, Keisaku et al. | 2007
- 199
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Spectral-product methods for electronic structure calculationsLanghoff, P. W. / Hinde, R. J. / Mills, J. D. / Boatz, J. A. et al. | 2007
- 215
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionalsZhao, Yan / Truhlar, Donald G. et al. | 2007
- 243
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A theoretical study of the reaction of $ Ti^{+} $ with propaneMoc, Jerzy / Gordon, Mark S. et al. | 2007
- 263
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Theoretical study of environmental effects on proton transfer reaction through the peptide bond in a model systemAsada, Toshio / Takahashi, Tadayoshi / Koseki, Shiro et al. | 2007
- 273
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Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic moleculesChaban, Galina M. / Gerber, R. Benny et al. | 2007
- 281
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Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitalsIvanic, Joseph / Atchity, Gregory J. / Ruedenberg, Klaus et al. | 2007
- 295
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Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, $ H_{2} $$ BH_{2} $$ BH_{2} $, $ H_{2} $CO and the isomerization HNO → NOHIvanic, Joseph / Ruedenberg, Klaus et al. | 2007
- 307
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Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of ($ H_{2} $O)15 and ($ H_{2} $O)20 clustersBandyopadhyay, Pradipta et al. | 2007
- 313
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The strength of the σ-, π- and δ-bonds in $ Re_{2} $Cl82−Krapp, Andreas / Lein, Matthias / Frenking, Gernot et al. | 2007