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

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

Solid Core level EB Expt. EBSCAN Error
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Error
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Error
Li Li 1s 54.85 54.87 0.02 54.68 –0.17 54.85 0.00
Be Be 1s 111.85 111.91 0.06 111.58 –0.27 112.34 0.49
Na Na 1s 1071.75 1071.59 –0.16 1071.28 –0.47 1071.70 –0.05
Na Na 2p 30.51 30.66 0.15 30.35 –0.16 30.77 0.26
Mg Mg 1s 1303.24 1303.26 0.02 1302.82 –0.42 1303.48 0.24
Mg Mg 2p 49.79 49.74 –0.05 49.30 –0.49 49.96 0.17
Graphite C 1s 284.41 284.19 –0.22 283.77 –0.64 284.53 0.12
BeO Be 1s 110.00 110.78 0.78 109.15 –0.85 109.54 –0.46
BeO O 1s 527.70 528.83 1.13 527.20 –0.50 527.59 –0.11
hex-BN B 1s 188.35 188.44 0.09 187.41 –0.94 188.02 –0.33
hex-BN N 1s 396.00 396.36 0.36 395.33 –0.67 395.94 –0.06
Diamond C 1s 284.04 284.36 0.32 283.30 –0.74 284.08 0.04
beta-SiC Si 2p 99.20 99.19 –0.01 98.39 –0.81 99.11 –0.09
beta-SiC C 1s 281.55 281.44 –0.11 280.64 –0.91 281.36 –0.19
Si Si 2p 99.03 99.17 0.14 98.65 –0.38 99.36 0.33
Mean error: 0.17   –0.56   0.02
Mean absolute error: 0.24   0.56   0.19
a

In this case the correction consists of two parts: ΔEPBE@SCAN shifts a binding energy onto a scale where the zero is defined by the position of the VBM predicted by PBE, and Inline graphic (Inline graphic) shifts it further onto a scale where the zero is defined by the position of the VBM predicted by G0W0@PBE (G0W0Γ@PBE). All energies are given in eV.