TY - JOUR
T1 - Comment on “To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers” [Chem. Phys. Lett. 459 (2008) 164-166]
AU - Van Mourik, Tanja
PY - 2009
Y1 - 2009
N2 - A Letter by Gu et al. [Chem. Phys. Lett. 459 (2008) 164-166] presented MP2/6-31+G(d) and MP2/TZVPP stacking energies for the uracil and thymine dimers, with the aim to assess the performance of the new M06-2X density functional. However, the stacking energies were not corrected for the basis set superposition error (BSSE). Here we show that correction for this error dramatically changes the results. BSSE correction severely reduces the stacking energy of the thymine dimer, whereas the stacked uracil dimer structure considered by Gu et al. is not even a minimum on the MP2/6-31+G(d) potential energy surface.
AB - A Letter by Gu et al. [Chem. Phys. Lett. 459 (2008) 164-166] presented MP2/6-31+G(d) and MP2/TZVPP stacking energies for the uracil and thymine dimers, with the aim to assess the performance of the new M06-2X density functional. However, the stacking energies were not corrected for the basis set superposition error (BSSE). Here we show that correction for this error dramatically changes the results. BSSE correction severely reduces the stacking energy of the thymine dimer, whereas the stacked uracil dimer structure considered by Gu et al. is not even a minimum on the MP2/6-31+G(d) potential energy surface.
UR - http://www.scopus.com/inward/record.url?scp=64649103388&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1016/j.cplett.2009.03.050
U2 - 10.1016/j.cplett.2009.03.050
DO - 10.1016/j.cplett.2009.03.050
M3 - Article
SN - 0009-2614
VL - 473
SP - 206
EP - 208
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -