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 | Error | 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 | |||||||
All energies are given in eV.