PCCP View Article Online
CORRECTION
Cite this: DOI: 10.1039/c5cp90049b
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Correction: Scaling properties of informationtheoretic quantities in density functional reactivity theory
Published on 31 March 2015. Downloaded on 03/04/2015 05:18:20.
Chunying Rong,ab Tian Lu,c Paul W. Ayers,*b Pratim K. Chattarajd and Shubin Liu*ae DOI: 10.1039/c5cp90049b
Correction for ‘Scaling properties of information-theoretic quantities in density functional reactivity theory’ by Chunying Rong et al., Phys. Chem. Chem. Phys., 2015, 17, 4977–4988.
www.rsc.org/pccp
The authors would like to amend the text by the following four points: 1. Eqn (19) of the text is in error. The correct formula is as follows: Ss ¼
SS þ ln N N
2. Because of (1), numerical results of Ss in Tables 1 and 2 (column 4) are incorrect. The correct results are shown in Table C1 below, where all data are found to be positive. 3. The correct correlation coefficient (R2) and root-mean-square deviation (RMSD) values for Ss from the least-square-fitting in Table 3 are shown in Table C2. 4. Correlation results of Ss at atoms, molecules and atoms-in-molecules levels shown in Fig. 1a, 2a, 3a, 5a, and 6a are invalidated and should be replaced by the results in Table C2. However, as can be seen from the table, strong correlations at the atoms-in-molecules level are still observed.
a
Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan 410081, China b Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada. E-mail: [email protected] c Beijing Kein Research Center for Natural Sciences, Beijing 100022, P. R. China d Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India e Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, USA. E-mail: [email protected]
This journal is © the Owner Societies 2015
Phys. Chem. Chem. Phys.
View Article Online
Correction
Published on 31 March 2015. Downloaded on 03/04/2015 05:18:20.
Table C1
PCCP
Shannon entropy with the shape function for 36 neutral atoms and 42 molecular systems. Atomic units
Atom
Ss
Molecule
Ss
H He Li
4.21 2.74 3.66 3.60 3.38 3.10 2.82 2.57 2.32 2.08 2.32 2.38 2.42 2.41 2.36 2.30 2.22 2.14 2.28 2.34 2.28 2.20 2.12 1.98 1.96 1.81 1.73 1.66 1.58 1.56 1.57 1.57 1.55 1.54 1.51 1.48
CH2QCH2 FHCQCH2 MeHCQCH2 CH2QCH(CN) CH2QCH(CHO) Butadiene F2CQCH2 FHCQCHF trans-MeHCQCHMe cis-MeHCQCHMe Me2CQCH2 (CH3O)CHQCH2 Cyclopentadiene Pyrrole 2-Methyl-butadiene 1-Methyl-butadiene CH2CHQCHOBH3 CH2QCH(NO2) F2CQCHF Me2CQCHMe (Me)2NCHQCH2 EtOCHQCH2 (CN)2CQCH2 Benzene CH3COOCHQCH2 CH2QC(NO2)(NH2) F2CQCF2 Me2CQCMe2 Maleic anhydride C6H5–Me C6H5–F C6H5–NH2 C6H5–OH C6H5–CN C6H5–HCO (EtO)2CQCH2 (CN)2CQC(CN)2 C6H5–NO2 C6H5–CF3 C6H5–N(Me)3 2,3-Diacetoxy-1,3-butadiene (C2H5COO)2CQCH2
4.14 3.95 4.51 4.33 4.35 4.64 3.94 3.94 4.78 4.78 4.78 4.52 4.72 4.60 4.88 4.88 4.77 4.33 3.98 4.99 4.89 4.78 4.54 4.82 4.70 4.53 4.05 5.17 4.52 5.03 4.76 4.94 4.85 4.95 4.96 5.18 4.88 4.94 4.92 5.40 5.31 5.38
B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Table C2 The correlation coefficient R2 and root-mean-square deviation (RMSD) values for Shannon entropy with the shape function, Ss, at atomic, molecular and atoms-in-molecules levels with AIM, Becke, and Hirshfeld partitioning schemes
C Ss 2
R RMSD
H
Atomic
Molecular
AIM
Becke
Hirshfeld
AIM
Becke
Hirshfeld
0.8010 0.2917
0.4727 0.2750
0.9700 0.0367
0.9290 0.0295
0.7501 0.0252
0.9541 0.0262
0.8956 0.0277
0.6520 0.0307
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
Phys. Chem. Chem. Phys.
This journal is © the Owner Societies 2015
CORRECTION
Cite this: DOI: 10.1039/c5cp90049b
View Journal
Correction: Scaling properties of informationtheoretic quantities in density functional reactivity theory
Published on 31 March 2015. Downloaded on 03/04/2015 05:18:20.
Chunying Rong,ab Tian Lu,c Paul W. Ayers,*b Pratim K. Chattarajd and Shubin Liu*ae DOI: 10.1039/c5cp90049b
Correction for ‘Scaling properties of information-theoretic quantities in density functional reactivity theory’ by Chunying Rong et al., Phys. Chem. Chem. Phys., 2015, 17, 4977–4988.
www.rsc.org/pccp
The authors would like to amend the text by the following four points: 1. Eqn (19) of the text is in error. The correct formula is as follows: Ss ¼
SS þ ln N N
2. Because of (1), numerical results of Ss in Tables 1 and 2 (column 4) are incorrect. The correct results are shown in Table C1 below, where all data are found to be positive. 3. The correct correlation coefficient (R2) and root-mean-square deviation (RMSD) values for Ss from the least-square-fitting in Table 3 are shown in Table C2. 4. Correlation results of Ss at atoms, molecules and atoms-in-molecules levels shown in Fig. 1a, 2a, 3a, 5a, and 6a are invalidated and should be replaced by the results in Table C2. However, as can be seen from the table, strong correlations at the atoms-in-molecules level are still observed.
a
Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan 410081, China b Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada. E-mail: [email protected] c Beijing Kein Research Center for Natural Sciences, Beijing 100022, P. R. China d Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India e Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, USA. E-mail: [email protected]
This journal is © the Owner Societies 2015
Phys. Chem. Chem. Phys.
View Article Online
Correction
Published on 31 March 2015. Downloaded on 03/04/2015 05:18:20.
Table C1
PCCP
Shannon entropy with the shape function for 36 neutral atoms and 42 molecular systems. Atomic units
Atom
Ss
Molecule
Ss
H He Li
4.21 2.74 3.66 3.60 3.38 3.10 2.82 2.57 2.32 2.08 2.32 2.38 2.42 2.41 2.36 2.30 2.22 2.14 2.28 2.34 2.28 2.20 2.12 1.98 1.96 1.81 1.73 1.66 1.58 1.56 1.57 1.57 1.55 1.54 1.51 1.48
CH2QCH2 FHCQCH2 MeHCQCH2 CH2QCH(CN) CH2QCH(CHO) Butadiene F2CQCH2 FHCQCHF trans-MeHCQCHMe cis-MeHCQCHMe Me2CQCH2 (CH3O)CHQCH2 Cyclopentadiene Pyrrole 2-Methyl-butadiene 1-Methyl-butadiene CH2CHQCHOBH3 CH2QCH(NO2) F2CQCHF Me2CQCHMe (Me)2NCHQCH2 EtOCHQCH2 (CN)2CQCH2 Benzene CH3COOCHQCH2 CH2QC(NO2)(NH2) F2CQCF2 Me2CQCMe2 Maleic anhydride C6H5–Me C6H5–F C6H5–NH2 C6H5–OH C6H5–CN C6H5–HCO (EtO)2CQCH2 (CN)2CQC(CN)2 C6H5–NO2 C6H5–CF3 C6H5–N(Me)3 2,3-Diacetoxy-1,3-butadiene (C2H5COO)2CQCH2
4.14 3.95 4.51 4.33 4.35 4.64 3.94 3.94 4.78 4.78 4.78 4.52 4.72 4.60 4.88 4.88 4.77 4.33 3.98 4.99 4.89 4.78 4.54 4.82 4.70 4.53 4.05 5.17 4.52 5.03 4.76 4.94 4.85 4.95 4.96 5.18 4.88 4.94 4.92 5.40 5.31 5.38
B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Table C2 The correlation coefficient R2 and root-mean-square deviation (RMSD) values for Shannon entropy with the shape function, Ss, at atomic, molecular and atoms-in-molecules levels with AIM, Becke, and Hirshfeld partitioning schemes
C Ss 2
R RMSD
H
Atomic
Molecular
AIM
Becke
Hirshfeld
AIM
Becke
Hirshfeld
0.8010 0.2917
0.4727 0.2750
0.9700 0.0367
0.9290 0.0295
0.7501 0.0252
0.9541 0.0262
0.8956 0.0277
0.6520 0.0307
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
Phys. Chem. Chem. Phys.
This journal is © the Owner Societies 2015
