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Relativistic effects determined using the Douglas–Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials
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10.1063/1.1888571
/content/aip/journal/jcp/122/17/10.1063/1.1888571
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/17/10.1063/1.1888571
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Tables

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Table I.

Atomization energies in kcal∕mol determining using CCSD(T) in combination with the , , , , and basis sets. For the , , and basis sets, the scalar relativistic effects are noted in parentheses.

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Table II.

Ionization energies in eV using CCSD(T) in combination with , , , , and . For the , , and basis sets, the scalar relativistic effects are noted in parentheses.

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Table III.

Electron and proton affinities in eV using CCSD(T) in combination with , , , , and . For the , , and basis sets, the scalar relativistic effects are noted in parentheses.

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Table IV.

Geometries using CCSD(T) in combination with , , and . The bond lengths are given in angstroms and the angles are given in degrees.

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Table V.

Mean absolute deviation in atomization energy (kcal∕mol), ionization energy (eV), and electron affinity (eV), and combined 38 energies total (kcal∕mol) using CCSD(T) in combination with , , , , and .

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/content/aip/journal/jcp/122/17/10.1063/1.1888571
2005-05-03
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistic effects determined using the Douglas–Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/17/10.1063/1.1888571
10.1063/1.1888571
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