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Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit
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10.1063/1.4796485
/content/aip/journal/jcp/138/12/10.1063/1.4796485
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4796485

Figures

Image of FIG. 1.
FIG. 1.

A comparison of mean absolute deviations (MADs) and maximum errors (MAXs) for different nuclei in Sets 1 and 2 with CCSD(T)/cc-pVnZ (n = T, Q, 5) and FPA-M. The reference data are from CCSD(T) extrapolated to the complete basis set (CBS) limit. FPA-M stands for a focal-point approach for magnetic property where a difference between CCSD(T) and MP2 shieldings at cc-pVTZ is added to the corresponding MP2/CBS value.

Tables

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Table I.

Four sets of molecules under investigation.

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Table II.

Chemical shieldings (in ppm) for molecules of Set 1: CCSD(T)/cc-pVnZ (n = 3-5), CCSD(T)/CBS1, a and FPA-M/CBS2. b The best literature values at the CCSD(T) level, c,d as well as the experimental data e,f are also listed for comparison.

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Table III.

Chemical shieldings (in ppm) for molecules of Set 2: CCSD(T)/cc-pVnZ (n = 3-5), CCSD(T)/CBS1, a and FPA-M/CBS2. b The best literature values at the CCSD(T) level c,d are also listed for comparison.

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Table IV.

Differences a between CCSD(T) and MP2 calculated values (in ppm) at a given basis set.

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Table V.

Chemical shieldings (in ppm) for molecules of Set 3: MP2/cc-pVnZ (n = 3-5), MP2/CBS1, a and FPA-M/CBS2. b,c The best literature values at the CCSD(T) level, d as well as the experimental data e are also listed for comparison.

Generic image for table
Table VI.

Chemical shieldings (in ppm) for molecules of Set 4: MP2/cc-pVnZ (n = 3-5), MP2/CBS1, a and FPA-M/CBS2. b,c The best literature values at the CCSD(T) level, d as well as the experimental data e are also listed for comparison.

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/content/aip/journal/jcp/138/12/10.1063/1.4796485
2013-03-29
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4796485
10.1063/1.4796485
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