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. 2023 May 10;19(11):3276–3283. doi: 10.1021/acs.jctc.3c00121

Table 2. Core Electron Binding Energies from ΔSCF Calculations Based on Equation 3 and the PBE Functional and from Calculations where a G0W0 or G0W0Γ Correction Has Been Applied to ϵmax in Equation 3a.

Solid Core level EB Expt. EBPBE Error
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Error
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Error
Li Li 1s 54.85 54.64 –0.21 54.54 –0.31 54.71 –0.14
Be Be 1s 111.85 111.48 –0.37 111.21 –0.64 111.97 0.12
Na Na 1s 1071.75 1069.68 –2.07 1069.37 –2.38 1069.79 –1.96
Na Na 2p 30.51 30.58 0.07 30.27 –0.24 30.69 0.18
Mg Mg 1s 1303.24 1300.89 –2.35 1300.44 –2.80 1301.10 –2.14
Mg Mg 2p 49.79 49.44 –0.35 48.99 –0.80 49.65 –0.14
Graphite C 1s 284.41 283.44 –0.97 283.02 –1.39 283.77 –0.64
BeO Be 1s 110.00 110.44 0.44 108.17 –1.83 108.56 –1.44
BeO O 1s 527.70 528.18 0.48 525.91 –1.79 526.30 –1.40
hex-BN B 1s 188.35 187.73 –0.62 186.29 –2.06 186.89 –1.46
hex-BN N 1s 396.00 395.71 –0.29 394.27 –1.73 394.87 –1.13
Diamond C 1s 284.04 283.80 –0.24 282.57 –1.47 283.35 –0.69
beta-SiC Si 2p 99.20 98.72 –0.48 97.68 –1.52 98.40 –0.80
beta-SiC C 1s 281.55 280.92 –0.63 279.88 –1.67 280.60 –0.95
Si Si 2p 99.03 98.64 –0.39 97.95 –1.08 98.65 –0.38
Mean error: –0.53   –1.45   –0.86
Mean absolute error: 0.66   1.45   0.90
a

All energies are given in eV.