46. Irikura KK, Johnson RD III, Kacker RN, Kessel R (2009) Erratum: “Uncertainties in scaling
factors for ab initio vibrational zero-point energies” [J. Chem. Phys. 130, 114102 (2009)].
J Chem Phys 131:169902
47. Teixeira F, Melo A, Cordeiro MNDS (2010) Calibration sets and the accuracy of vibrational
scaling factors: a case study with the X3LYP hybrid functional. J Chem Phys 133:114109
48. Pernot P, Cailliez F (2011) Comment on “Uncertainties in scaling factors for ab initio
vibrational zero-point energies” [J. Chem. Phys. 130, 114102 (2009)] and “Calibration sets
and the accuracy of vibrational scaling factors: a case study with the X3LYP hybrid
functional” [J. Chem. Phys. 133, 114109 (2010)]. J Chem Phys 134:167101
49. Irikura KK, Johnson RD III, Kacker RN, Kessel R (2011) Response to “Comment on
‘Uncertainties in scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration
sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid
functional’” [J. Chem. Phys. 134, 167101 (2011)]. J Chem Phys 134:167102
50. Teixeira F, Melo A, Cordeiro MNDS (2011) Response to “Comment on ‘Uncertainties in
scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration sets and the
accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional’”
[J. Chem. Phys. 134, 167101 (2011)]. J Chem Phys 134:167103
51. Yoshida H, Ehara A, Matsuura H (2000) Density functional vibrational analysis using
wavenumber-linear scale factors. Chem Phys Lett 325:477–483
52. Yoshida H, Takeda K, Okamura J, Ehara A, Matsuura H (2002) A new approach to
vibrational analysis of large molecules by density functional theory: wavenumber-linear
scaling method. J Phys Chem A 106:3580–3586
53. Kudoh S, Takayanagi M, Nakata M (2000) Infrared spectra of Dewar 4-picoline in
low-temperature argon matrices and vibrational analysis by DFT calculation. Chem Phys Lett
322:363–370
54. Baker J, Jarzecki AA, Pulay P (1998) Direct scaling of primitive valence force constants: an
alternative approach to scaled quantum mechanical force fields. J Phys Chem A 102:1412–
1424
55. Mills IM (1960) Vibrational perturbation theory. J Mol Spectrosc 5:334–340
56. Blom CE, Slingerland PJ, Altona C (1976) Application of self-consistent-field ab-initio
calculations to organic-molecules. I. Equilibrium structure and force constants of hydrocarbons. Mol Phys 31:1359–1376
57. Blom CE, Altona C (1976) Application of self-consistent-field ab-initio calculations to
organic-molecules. II. Scale factor method for calculation of vibrational frequencies from
ab-initio force constants—ethane, propane and cyclopropane. Mol Phys 31:1377–1391
58. Blom CE, Otto LP, Altona C (1976) Application of self-consistent-field ab-initio calculations
to organic-molecules. III. Equilibrium structure of water, methanol and dimethyl ether,
general valence force-field of water and methanol scaled on experimental frequencies. Mol
Phys 32:1137–1149
59. Blom CE, Altona C (1977) Application of self-consistent-field ab-initio calculations to
organic-molecules. IV. Force constants of propene scaled on experimental frequencies. Mol
Phys 33:875–885
60. Blom CE, Altona C (1977) Application of self-consistent-field ab-initio calculations to
organic-molecules. V. Ethene—general valence force-field scaled on harmonic and anharmonic data, infra-red and Raman intensities. Mol Phys 34:177–192
61. Blom CE, Altona C, Oskam A (1977) Application of self-consistent-field ab-initio
calculations to organic-molecules. VI. Dimethylether—general valence force-field scaled on
experimental frequencies, infra-red and Raman intensities. Mol Phys 34:557–571
62. Rauhut G, Pulay P (1995) Transferable scaling factors for density-functional derived
vibrational force-fields. J Phys Chem 99:3093–3100
63. Rauhut G, Pulay P (1995) Transferable scaling factors for density-functional derived
vibrational force-fields. J Phys Chem 99:14572
64. Rauhut G, Pulay P (1995) Identification of isomers from calculated vibrational-spectra—a
density-functional study of tetrachlorinated dibenzodioxins. J Am Chem Soc 117:4167–4172
94
O. Bąk and P. Borowski
factors for ab initio vibrational zero-point energies” [J. Chem. Phys. 130, 114102 (2009)].
J Chem Phys 131:169902
47. Teixeira F, Melo A, Cordeiro MNDS (2010) Calibration sets and the accuracy of vibrational
scaling factors: a case study with the X3LYP hybrid functional. J Chem Phys 133:114109
48. Pernot P, Cailliez F (2011) Comment on “Uncertainties in scaling factors for ab initio
vibrational zero-point energies” [J. Chem. Phys. 130, 114102 (2009)] and “Calibration sets
and the accuracy of vibrational scaling factors: a case study with the X3LYP hybrid
functional” [J. Chem. Phys. 133, 114109 (2010)]. J Chem Phys 134:167101
49. Irikura KK, Johnson RD III, Kacker RN, Kessel R (2011) Response to “Comment on
‘Uncertainties in scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration
sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid
functional’” [J. Chem. Phys. 134, 167101 (2011)]. J Chem Phys 134:167102
50. Teixeira F, Melo A, Cordeiro MNDS (2011) Response to “Comment on ‘Uncertainties in
scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration sets and the
accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional’”
[J. Chem. Phys. 134, 167101 (2011)]. J Chem Phys 134:167103
51. Yoshida H, Ehara A, Matsuura H (2000) Density functional vibrational analysis using
wavenumber-linear scale factors. Chem Phys Lett 325:477–483
52. Yoshida H, Takeda K, Okamura J, Ehara A, Matsuura H (2002) A new approach to
vibrational analysis of large molecules by density functional theory: wavenumber-linear
scaling method. J Phys Chem A 106:3580–3586
53. Kudoh S, Takayanagi M, Nakata M (2000) Infrared spectra of Dewar 4-picoline in
low-temperature argon matrices and vibrational analysis by DFT calculation. Chem Phys Lett
322:363–370
54. Baker J, Jarzecki AA, Pulay P (1998) Direct scaling of primitive valence force constants: an
alternative approach to scaled quantum mechanical force fields. J Phys Chem A 102:1412–
1424
55. Mills IM (1960) Vibrational perturbation theory. J Mol Spectrosc 5:334–340
56. Blom CE, Slingerland PJ, Altona C (1976) Application of self-consistent-field ab-initio
calculations to organic-molecules. I. Equilibrium structure and force constants of hydrocarbons. Mol Phys 31:1359–1376
57. Blom CE, Altona C (1976) Application of self-consistent-field ab-initio calculations to
organic-molecules. II. Scale factor method for calculation of vibrational frequencies from
ab-initio force constants—ethane, propane and cyclopropane. Mol Phys 31:1377–1391
58. Blom CE, Otto LP, Altona C (1976) Application of self-consistent-field ab-initio calculations
to organic-molecules. III. Equilibrium structure of water, methanol and dimethyl ether,
general valence force-field of water and methanol scaled on experimental frequencies. Mol
Phys 32:1137–1149
59. Blom CE, Altona C (1977) Application of self-consistent-field ab-initio calculations to
organic-molecules. IV. Force constants of propene scaled on experimental frequencies. Mol
Phys 33:875–885
60. Blom CE, Altona C (1977) Application of self-consistent-field ab-initio calculations to
organic-molecules. V. Ethene—general valence force-field scaled on harmonic and anharmonic data, infra-red and Raman intensities. Mol Phys 34:177–192
61. Blom CE, Altona C, Oskam A (1977) Application of self-consistent-field ab-initio
calculations to organic-molecules. VI. Dimethylether—general valence force-field scaled on
experimental frequencies, infra-red and Raman intensities. Mol Phys 34:557–571
62. Rauhut G, Pulay P (1995) Transferable scaling factors for density-functional derived
vibrational force-fields. J Phys Chem 99:3093–3100
63. Rauhut G, Pulay P (1995) Transferable scaling factors for density-functional derived
vibrational force-fields. J Phys Chem 99:14572
64. Rauhut G, Pulay P (1995) Identification of isomers from calculated vibrational-spectra—a
density-functional study of tetrachlorinated dibenzodioxins. J Am Chem Soc 117:4167–4172
94
O. Bąk and P. Borowski