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Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD
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10.1063/1.3483197
/content/aip/journal/jcp/133/14/10.1063/1.3483197
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3483197

Figures

Image of FIG. 1.
FIG. 1.

(a) The relative error in hertz of the SSCCs of SOPPA relative to CCSD calculating using ccJ-pVTZ and (b) the relative error in hertz of the SSCCs of SOPPA(CC2) relative to CCSD calculating using ccJ-pVTZ.

Image of FIG. 2.
FIG. 2.

(a) The relative error in hertz of the SSCCs of SOPPA(CCSD) relative to CCSD calculating using ccJ-pVTZ and (b) the relative error in hertz of the SSCCs of CC2 relative to CCSD calculating using ccJ-pVTZ.

Image of FIG. 3.
FIG. 3.

The correlation between the experimental spin-spin coupling constants and the ccJ-pVQZ results of our study. The experimental values are 34.6 Hz (Ref. 73), −4.5 Hz (Ref. 73), −85 Hz (Ref. 72), 155 Hz (Ref. 74), 125 Hz (Ref. 73) and −12.4 Hz (Ref. 75) , −61.2 Hz (Ref. 72) and −10.35 Hz (Ref. 75) , −73.3 Hz (Ref. 72) and 11.1 Hz (Ref. 75) , −79 Hz (Ref. 72) and −7.34 Hz (Ref. 75) , 529 Hz (HF) (Ref. 72), and 120.5 Hz (Ref. 72) .

Tables

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Table I.

CCSD basis set analysis of spin-spin coupling constants in Hz.

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Table II.

The ME and MAE in hertz and percent for SOPPA, SOPPA(CC2), and SOPPA(CCSD) with respect to CCSD for a subset of molecules. The molecules are those in Table X without , , HOF, and .

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Table III.

The ME and MAE in hertz and percent of the CCSD results with the various basis sets compared to CCSD/ccJ-pVQZ.

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Table IV.

One-bond heavy-atom coupling constants (Hz) for small molecules containing X–Y single bonds calculated using SOPPA, SOPPA(CC2), SOPPA(CCSD), and CCSD with the ccJ-pVTZ basis set. The OH coupling and the , HOF, and molecules are omitted from the statistics.

Generic image for table
Table V.

One-bond coupling constants (Hz) and two bond hydrogen coupling constants (Hz) calculated using SOPPA, SOPPA(CC2), SOPPA(CCSD), and CCSD with the ccJ-pVTZ basis set. In the statistics is included the OH coupling of of Table IV.

Generic image for table
Table VI.

SOPPA, SOPPA(CC2), SOPPA(CCSD), and CCSD coupling constants (Hz) across hydrogen bonds in neutral, anionic, and protonated complexes formed from , , and HF calculated with ccJ-pVTZ.

Generic image for table
Table VII.

SOPPA, SOPPA(CC2), SOPPA(CCSD), and CCSD coupling constants (Hz) across (Hz) hydrogen bonds in neutral, anionic, and protonated complexes formed from , , and HF calculated with ccJ-pVTZ.

Generic image for table
Table VIII.

SOPPA, SOPPA(CC2), SOPPA(CCSD), and CCSD coupling constants (Hz) across (Hz) hydrogen bonds in neutral, anionic, and protonated complexes formed from , , and HF calculated with ccJ-pVTZ.

Generic image for table
Table IX.

The ME and MAE in hertz and percent for SOPPA, SOPPA(CC2), SOPPA(CCSD), and CC2 with respect to CCSD, calculated using ccJ-pVTZ. From this statistics are omitted all direct OF couplings, including the OO coupling in , and the three molecules with very small coupling constants, and very large relative errors, , , and .

Generic image for table
Table X.

The CCSD/ccJ-pVQZ spin-spin coupling constants in Hz obtained in this study.

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/content/aip/journal/jcp/133/14/10.1063/1.3483197
2010-10-12
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3483197
10.1063/1.3483197
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