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. 2022 Aug 29;18(9):5471–5478. doi: 10.1021/acs.jctc.2c00474

Table 2. Absolute Binding Energies (eV) Calculated by AE and PP Methods in Comparison with Experiments.

cluster 1s core hole exp.9 AE-PBE PP-PBE PP-PBEa
P(CH3)3BH3 B 192.93 192.26 198.04 191.60
CH3SiH3 C 290.31 289.78 296.71 288.16
(C2H5)2NH N 404.58 403.84 411.94 401.86
S(CH3)2O O 536.67 535.71 544.93 534.46
a

The atomic and ionic energies recalculated within spin-polarized.