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Counterpoise correction for BSSE

Table 2.49 Hydrogen bonding parameters calculated with 6-31G basis set for complex pairing formamide with carbonyl and alkoxy oxygen atoms of methylacetate . Geometry optimized at SCF level. Counterpoise corrections for BSSE added to all energies, reported in kcal/mol. Table 2.49 Hydrogen bonding parameters calculated with 6-31G basis set for complex pairing formamide with carbonyl and alkoxy oxygen atoms of methylacetate . Geometry optimized at SCF level. Counterpoise corrections for BSSE added to all energies, reported in kcal/mol.
See other pages where Counterpoise correction for BSSE is mentioned: [Pg.86]    [Pg.171]    [Pg.392]    [Pg.102]   
See also in sourсe #XX -- [ Pg.235 ]



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BSSE

Counterpoise

Counterpoise correction

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