Assessing Molecular Dynamics Simulations with Solvatochromism

Addition/Correction pubs.acs.org/JPCB

Correction to “Assessing Molecular Dynamics Simulations with Solvatochromism Modeling” Tobias Schwabe* J. Phys. Chem. B 2015, 119, 10693−10700. DOI: 10.1021/acs.jpcb.5b05206

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A

n error in the preparation script for the PERI-CC2 computations of p-nitroaniline in dichloromethane (DCM), presented in ref 1, has been found. Results for other solvent molecules and data obtained from preceding molecular dynamics simulations are not affected. The corrected data for Table 1 (p 10695) and Table 2 (p 10696) of the given reference are reported here (only DCM data given).

REFERENCES

(1) Schwabe, T. Assessing molecular dynamics simulations with solvatochromism modeling. J. Phys. Chem. B 2015, 119, 10693−10700. (2) Patel, S.; Gorai, S.; Malik, P. K. Preferential solvation through selective functional group recognition in p-nitroaniline. J. Photochem. Photobiol., A 2011, 219, 76−83.

Table 1. Comparison of Electronic Excitation Energies and Solvent Shifts of PNA in Different Solvents and Based on Various MD Setupsa DCM MD setup

ΔE(exc)

shift

exp NVT NPT rcut = 10 Å pol(HF) all(HF) M*P0 pot M*P0(HF) pot pol H-bond no H-bond

3.58 3.81 3.87 3.82 3.82 3.82 3.83 3.81 3.80 3.83

−0.71 −0.48 −0.42 −0.47 −0.47 −0.47 −0.46 −0.48 −0.49 −0.46

a

All computed data are obtained by averaging over 120 configurations. Experimental reference data are taken from ref 2. All values in eV.

Although the corrected data show an increased deviation from experiment and are of less quantitative agreement, the qualitative trends remain unchanged. None of the general conclusions presented in the paper are affected. Table 2. Average Electric Field Strength and Its Standard Deviation Found at Three Test Sites within PNA in Different Solvents and Based on Various Simulation Settings, Given in 10−3 a.u. DCM site MD setup NVT NPT rcut = 10 Å pol(HF) all(HF) M*P0 pot M*P0(HF) pot pol H-bond no H-bond

1 3.6 3.1 3.4 3.7 3.5 3.3 3.4 3.5 3.6

± ± ± ± ± ± ± ± ±

2 1.3 1.2 1.3 1.2 1.2 1.1 1.1 1.3 1.5

3.5 3.2 3.9 3.5 3.6 3.6 3.5 3.9 3.4

± ± ± ± ± ± ± ± ±

3 1.3 1.2 1.4 1.6 1.3 1.5 1.3 1.6 1.4

5.2 5.0 4.8 4.8 5.1 4.7 5.2 5.2 5.3

© 2016 American Chemical Society

± ± ± ± ± ± ± ± ±

1.6 1.4 1.7 1.7 1.6 1.6 1.7 1.6 1.6

Published: May 4, 2016 4329

DOI: 10.1021/acs.jpcb.6b03946 J. Phys. Chem. B 2016, 120, 4329−4329