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. 2022 Feb 26;7(9):7531–7540. doi: 10.1021/acsomega.1c05532

Table 3. Calculated Propane Adsorption Energies, ΔE(BSSE), and BSSE Corrected Energies, ΔE, in kJ mol–1 in Zeolites: FAU, AFI, MFI, MEL, CHA, AEI.

  ΔE(BSSE) ΔE
FAU (T1)(O4) –55 –33
FAU (T1)(O1) –65 –39
AFI (T1)(O2) –67 –42
MFI (T12)(O25) –81 –47
MEL (T4)(O1) –87 –50
CHA (T1)(O1) –71 –43
AEI (T1)(O4) –66 –39