Addition/Correction pubs.acs.org/JPCC
Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation” Samuel J. Stoneburner, Vanessa Livermore, Meghan E. McGreal, Decai Yu, Konstantinos D. Vogiatzis, Randall Q. Snurr, and Laura Gagliardi* J. Phys. Chem. C 2017, 121 (19), 10463−10469. DOI: 10.1021/acs.jpcc.7b02685 −12.4 kcal/mol rather than −11.9, and the correct ΔEb (Tables S10 and S13) is −22.5 kcal/mol rather than −22.0 kcal/mol.
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e wish to correct errors in certain reported calculated binding energies. 1. The reported CASPT2 free energies of adsorption for Co used a different active space than reported in the SI for the bare catecholate−Co system. The correct values with the active spaces reported in the original work are as follows: • −77.1 kcal/mol instead of −67.6 for catecholate-Co-NO ΔGads (Tables 1 and S9) • −89.5 kcal/mol instead of −80.0 for catecholate-Co-NO ΔEb (Tables S10 and S11) • −19.1 kcal/mol instead of −9.6 for catecholate-Co-N2 ΔGads (Tables 2 and S9) • −29.6 kcal/mol instead of −20.1 for catecholate-Co-N2 ΔEb (Tables S10 and S12) • −3.9 kcal/mol instead of +5.6 for catecholate-Co-CO2 ΔGads (Tables 2 and S9). • −14.1 kcal/mol instead of −4.6 for catecholate-Co-CO2 ΔEb (Tables S10 and S13). The new results do not change the overall outcome of the study. The only major difference is that the corrected value for catecholate-Co-CO2 binding energy no longer predicts an unbound state, so the following sentence from the end of section 3 no longer applies: “It should be noted that while CASPT2 predicts that CO2 will be unbound with Co, all methods predict a very low binding energy (see Supporting Information), so an unbound state with Co is not surprising.” 2. The reported CASPT2 free energy of adsorption for catecholate-Zn-N2 (Tables 2 and S9) used an incorrect active space for the catecholate-Zn-N2 supersystem. Rather than the (12,13) active space reported, it should have been a (6,6), similar to the active space used for catecholate-Zn-CO2. The correct ΔGads is −14.0 kcal/mol rather than −8.3 kcal/mol, and the correct ΔEb (Tables S10 and S12) is −24.5 kcal/mol rather than −18.8 kcal/mol. Additionally, the line for Zn−N2 in Table S17 should be updated to: Table S17 system
spin
active space
CASPT2 abs.
CASSCF abs.
wt. of dominate configuration(s)
ref. wt.
Zn-N2
1
(6,6)
−2285.4479
−2282.9313
222000, 0.89550
0.620
Note that Figure S37, which shows the orbitals for the catecholate-Zn-N2 active space, was published with the (6,6) active space and needs no corrections. 3. The reported CASPT2 free energy of adsorption for catecholate-Ni-CO2 (Tables 2 and S9) is for the singlet state rather than the triplet (ground) state. The correct ΔGads is © 2017 American Chemical Society
Published: September 13, 2017 20553
DOI: 10.1021/acs.jpcc.7b08653 J. Phys. Chem. C 2017, 121, 20553−20553
