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zhuysh05鐵桿木蟲 (職業(yè)作家)
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求助一段話翻譯，請懂計(jì)算化學(xué)的蟲蟲幫忙！謝謝~
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| Geometries, energies, and first- and second-energy derivatives of all of the stationary points found here were fully optimized by hybrid density functional theory (DFT) using the GAUSSIAN 09 program suite.[12] For the DFT calculations, we used the hybrid gradient-corrected exchange functional of Lee, Yang, and Parr.[13], [14] The 6-31G[15]basis set with polarization (d and p) were selected for all the atoms except Palladium, for which the Stuttgart-Dresden effective core potential[16] was utilized to accurately account for relativistic effects and to substantially reduce the number of electrons in the system. Vibrational frequency calculations done at the B3LYP/6-31G (d, p) level of theory were used to characterize all of the stationary points as either minima (the number of imaginary frequencies (NIMAG=0) or transition states (NIMAG=1)). The relative energies are, thus, corrected for the vibrational zero-point energies (ZPE, not scaled). |
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