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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
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10.1063/1.3479759
/content/aip/journal/jcp/133/11/10.1063/1.3479759
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/11/10.1063/1.3479759
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Tables

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Table I.

The bond length in angstrom and harmonic vibrational frequency in for predicted at the CCSD(T)/aug-cc-pVXZ, CCSD(T)/aug-cc-pwCVXZ, MRCI/cc-pVXZ, MRCI/cc-pwCVXZ, and B3LYP/aug-cc-pVXZ levels, where , Q, and 5.

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Table II.

Individual energy contributions to the CCSDTQ(Full)/CBS predictions and the and B3LYP calculations for the IE(NiC), IE(Ni), , and values. All quantities and energy differences are in eV.

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Table III.

Individual energy contributions to the CCSDTQ(Full)/CBS atomization energies and values for NiC and . All quantities and energy differences are in kJ/mol.

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/content/aip/journal/jcp/133/11/10.1063/1.3479759
2010-09-21
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of nickel carbide (NiC) and its cation (NiC+)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/11/10.1063/1.3479759
10.1063/1.3479759
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