TY - JOUR
T1 - Erratum
T2 - CO2 Adsorption on Ti3O6 -: A Novel Carbonate Binding Motif (J. Phys. Chem. C (2019) 123:13 (8439-8446) (DOI: 10.1021/acs.jpcc.8b10724))
AU - Debnath, Sreekanta
AU - Song, Xiaowei
AU - Fagiani, Matias R.
AU - Weichman, Marissa L.
AU - Gao, Min
AU - Maeda, Satoshi
AU - Taketsugu, Tetsuya
AU - Schöllkopf, Wieland
AU - Lyalin, Andrey
AU - Neumark, Daniel M.
AU - Asmis, Knut R.
N1 - Publisher Copyright:
© 2020 American Chemical Society.
PY - 2020/3/26
Y1 - 2020/3/26
N2 - The published article contained erroneous CCSD(T) electronic energies. This concerns all CCSD(T) energies mentioned in the article, including values in Figure 3 and Table 2 as well as Figure S4 and Tables S2 and S3 of the Supporting Information. In addition, the calculated spectra of 1e and 1f were incorrectly labeled in Figure S2. Corrected Table 2 and Figure 3 are presented here, and the corrected Supporting Information figures and tables are deposited. These corrections do not affect the main conclusions drawn in the paper. Page 8442, second paragraph (left column): ."Note that the physisorbed complexes (1e, 1f) are predicted to lie even higher in energy when the CCSD(T) energies are considered (see Table 2)." are predicted to lie lower in energy when the CCSD(T) energies are considered (see Table 2). Page 8442, second paragraph (left column): "However, when the CCSD(T) energies are considered, structures 1a and 1b are nearly isoenergetic, with 1b predicted only +0.3 kJ/mol higher in energy. Moreover, when the harmonic vibrational ZPEs from DFT are combined with the CCSD(T) electronic energies, the energetic ordering is reversed and 1b is indeed slightly favored by 0.8 kJ/mol." Corrected: "However, when the CCSD(T) energies are considered, the energy difference between structures 1a and b is reduced from 18 kJ/mol (ΔE0,DFT) to 16 kJ/mol (ΔE0,CCSD(T))." Page 8442, first paragraph (right column): "We determined the optimized geometry of the neutral analogue of 1a and find that it lies 20 kJ/mol above the 1d analogue using DFT (see Table S1). However, when the CCSD(T) energies are considered, the order is reversed; the 1a analogue is predicted 11 kJ/mol below the 1d analogue and thus is likely the ground state structure of neutral [Ti3O6 (CO2)]." Corrected: "We determined the optimized geometry of the neutral analogue of 1a and find that it lies 20 kJ/mol above the 1d analogue using DFT (see Table S2). When the CCSD(T) energies are considered, the order is confirmed; the 1a analogue is predicted 32 kJ/mol above the 1d analogue."
AB - The published article contained erroneous CCSD(T) electronic energies. This concerns all CCSD(T) energies mentioned in the article, including values in Figure 3 and Table 2 as well as Figure S4 and Tables S2 and S3 of the Supporting Information. In addition, the calculated spectra of 1e and 1f were incorrectly labeled in Figure S2. Corrected Table 2 and Figure 3 are presented here, and the corrected Supporting Information figures and tables are deposited. These corrections do not affect the main conclusions drawn in the paper. Page 8442, second paragraph (left column): ."Note that the physisorbed complexes (1e, 1f) are predicted to lie even higher in energy when the CCSD(T) energies are considered (see Table 2)." are predicted to lie lower in energy when the CCSD(T) energies are considered (see Table 2). Page 8442, second paragraph (left column): "However, when the CCSD(T) energies are considered, structures 1a and 1b are nearly isoenergetic, with 1b predicted only +0.3 kJ/mol higher in energy. Moreover, when the harmonic vibrational ZPEs from DFT are combined with the CCSD(T) electronic energies, the energetic ordering is reversed and 1b is indeed slightly favored by 0.8 kJ/mol." Corrected: "However, when the CCSD(T) energies are considered, the energy difference between structures 1a and b is reduced from 18 kJ/mol (ΔE0,DFT) to 16 kJ/mol (ΔE0,CCSD(T))." Page 8442, first paragraph (right column): "We determined the optimized geometry of the neutral analogue of 1a and find that it lies 20 kJ/mol above the 1d analogue using DFT (see Table S1). However, when the CCSD(T) energies are considered, the order is reversed; the 1a analogue is predicted 11 kJ/mol below the 1d analogue and thus is likely the ground state structure of neutral [Ti3O6 (CO2)]." Corrected: "We determined the optimized geometry of the neutral analogue of 1a and find that it lies 20 kJ/mol above the 1d analogue using DFT (see Table S2). When the CCSD(T) energies are considered, the order is confirmed; the 1a analogue is predicted 32 kJ/mol above the 1d analogue."
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U2 - 10.1021/acs.jpcc.0c01893
DO - 10.1021/acs.jpcc.0c01893
M3 - Comment/debate
AN - SCOPUS:85082479893
SN - 1932-7447
VL - 124
SP - 6952
EP - 6953
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 12
ER -