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Brueckner doubles coupled cluster method with the polarizable continuum model of solvation
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10.1063/1.3604560
/content/aip/journal/jcp/134/24/10.1063/1.3604560
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3604560

Figures

Image of FIG. 1.
FIG. 1.

Convergence of the BD-PCM-PTED scheme for pyridine in different solvents. The first column (“gas”) reports the convergence of the gas phase BD calculation. The red bar in the second column (“1”) reports the convergence of the BD-PCM-PTE approximation, which is the first step of the PTED scheme.

Image of FIG. 2.
FIG. 2.

Free energy change (kcal/mol) in water at various (R, where R is a scaling factor).

Image of FIG. 3.
FIG. 3.

Metal-dihydrogen and metal-dihydride complexes. (a) η2-H2 (b) dihydride complex.

Image of FIG. 4.
FIG. 4.

Structure of the H2[FeH(PP)2]+ complex.

Image of FIG. 5.
FIG. 5.

Energy change (kcal/mol) in the H2[FeH(PP)2]+ complex, in gas and in THF, at various H–H bond distances. R is a scaling factor from the equilibrium bond distance.

Image of FIG. 6.
FIG. 6.

Solvation free energy (kcal/mol) for the H2[FeH(PP)2]+ complex at various H–H bond distances. R is a scaling factor from the equilibrium bond distance.

Image of FIG. 7.
FIG. 7.

Solvation free energy (kcal/mol) for the H2[FeH(PP)2]+ complex at various H–H bond distances for CCSD with the unstable and stable HF references (RHF and UHF, respectively). R is a scaling factor from the equilibrium bond distance.

Tables

Generic image for table
Table I.

Solvation free energy (kcal/mol).

Generic image for table
Table II.

Stabilization free energy (kcal/mol) of the zwitterionic form of glycine with respect to the neutral form in water.

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/content/aip/journal/jcp/134/24/10.1063/1.3604560
2011-06-28
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Brueckner doubles coupled cluster method with the polarizable continuum model of solvation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3604560
10.1063/1.3604560
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