Regrettably, in the original manuscript, an error was made in the calculations of the zero-point energy (ZPE) and thermal energy (TE) of gas-phase CO2. Aer evaluating eqn (9)-(13) in the ESI, the authors found that the computed ZPE and TE corrections were in error by around 6.4 kJ mol-1 and 1.6 kJ mol-1, respectively. These ZPE and TE contributions alter the predicted CO2 binding enthalpies (HB) in Table 2. Please see below an updated Table 2, which includes the updated values for the ZPE and TE corrections and the CO2 binding enthalpies (HB). The conclusions in the original manuscript remain unchanged upon consideration of these modified corrections, and the computed CO2 binding enthalpies still compare quite well with experiments, within 8 kJ mol-1 in the worst case (Fe) but typically better. (Table Presented). The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

Correction: Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal-organic frameworks (Chemical Science (2018) 9 (5197-5206): DOI: 10.1039/C7SC05217K)

Maserati L.;
2019

Abstract

Regrettably, in the original manuscript, an error was made in the calculations of the zero-point energy (ZPE) and thermal energy (TE) of gas-phase CO2. Aer evaluating eqn (9)-(13) in the ESI, the authors found that the computed ZPE and TE corrections were in error by around 6.4 kJ mol-1 and 1.6 kJ mol-1, respectively. These ZPE and TE contributions alter the predicted CO2 binding enthalpies (HB) in Table 2. Please see below an updated Table 2, which includes the updated values for the ZPE and TE corrections and the CO2 binding enthalpies (HB). The conclusions in the original manuscript remain unchanged upon consideration of these modified corrections, and the computed CO2 binding enthalpies still compare quite well with experiments, within 8 kJ mol-1 in the worst case (Fe) but typically better. (Table Presented). The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
Lee J.-H.; Siegelman R.L.; Maserati L.; Rangel T.; Helms B.A.; Long J.R.; Neaton J.B.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/856550
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