It must be highlighted that these values encompass only corrections based on the BSSE
scheme [141, 159], although by comparing with the values of - 5.92 and -10.58 kJ x [mol.sup.-1] of the analogous [C.sub.2][H.sub.2.sup....]HF and [C.sub.2][H.sub.4.sup....]HF whose geometries were modeled at the B3LYP/6-311++G(d,p) level of calculation , the acetylene and ethylene are more efficient halogen bond receptors instead of hydrogen bond proton donors.
It is known that the basis set superposition error (BSSE
) effect is rather significant on the structure and energy of dimer forms, so removing this effect is very important.
Computed binding energy of chlorine nitrobenzene complex 2 was 2.24 kcal/mol, the BSSE
corrected energy was 1.87 kcal/mol (large difference in BSSE
corrected energy is normal and is according with values already reported by C.
Regardless, the BSSE
corrections are smaller than the AZPE ones.
The data concerning the lowest (in bold) and highest interaction energies (CPCM of solvation and water as solvent, counterpoise corrected method including the basis set superposition BSSE
error, Gaussian G09 D.01 software ) for the azole-amino acids adducts are shown in Table 1.
Et and Er of all species, as well as the ZPE and BSSE
were shown in Table-1, in which the sum of energy of isolated [Baeim]+ and [BF4][?] is set as zero point for the relative energies of ILs, and the sum of the energies of isolated AIL and CO2 is set as zero point for the relative energies of ILs-CO2.
It is well known that calculations of complexation energies are always shadowed by the basis set superposition error (BSSE
, artificial lowering of the total energy of the complex that arises from the mathematical fact that the basis sets are not complete and thus the basis functions of one component of the complex are available for the description of the electron density of the second one ).
The new construction ds bsse
to be constructed mainly comprises laboratory, office and classroom rooms as well as a cafeteria.the total space offered comprises: gf floor space - 36~120 m main tenancy - 18~900 m order volume: this includes i.a.
ISLAMABAD -- Faculty of Engineering and Computer Sciences of National University of Modern Languages (NUML), Thursday arranged 3rd In-House project display 2017, in which final year students of MCS, BSCS and BSSE
displayed their final projects.
Energy Silica (001) Silica (111) [DELTA]E 9.8 (25.9) 11.5 (26.49) [DELTA][E.sub.VWdisp] 29.5 31.7 * BSSE
correction for each binding energy (5BSSE) appears in parentheses.
Para a previsao das energias cooperativas das ligacoes de hidrogenio, os valores obtidos foram corrigidos com calculos do Erro de Superposicao do Conjunto de Base (BSSE
do ingles, Basis Sets Superposition Error)  conforme o procedimento counterpoise de Boys e Bernardi  e com os valores da Energia vibracional do Ponto Zero (ZPE, do ingles Zero-Point Energy) .
It is well known that complexation energies calculated in such a way may be seriously affected by the artificial lowering of the energy of the complex due to the basis set superposition error (BSSE
) (see e.g.