27. Curtiss LA, Redfern PC, Raghavachari K, Pople JA (2001) Gaussian-3X (G3X) theory: use of
improved geometries, zero-point energies, and Hartree-Fock basis sets. J Chem Phys
114:108–117
28. Halls M, Velkovski J, Schlegel H (2001) Harmonic frequency scaling factors for
Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric
property basis set. Theor Chem Acc 105:413–421
29. Sinha P, Boesch SE, Gu C, Wheeler RA, Wilson AK (2004) Harmonic vibrational
frequencies: scaling factors for HF, B3LYP, and MP2 methods in combination with
correlation consistent basis sets. J Phys Chem A 108:9213–9217
30. Andersson MP, Uvdal P (2005) New scale factors for harmonic vibrational frequencies using
the B3LYP density functional method with the triple-f basis set 6–311 + G(d, p). J Phys
Chem A 109:2937–2941
31. Csonka GI, Ruzsinszky A, Perdew JP (2005) Estimation, computation, and experimental
correction of molecular zero-point vibrational energies. J Phys Chem A 109:6779–6789
32. Tantirungrotechai Y, Phanasant K, Roddecha S, Surawatanawong P, Sutthikhum V,
Limtrakul J (2006) Scaling factors for vibrational frequencies and zero-point vibrational
energies of some recently developed exchange-correlation functionals. J Mol
Struc-THEOCHEM 760:189–192
33. Chan B, Radom L (2016) Frequency scale factors for some double-hybrid density functional
theory procedures: accurate thermochemical components for high-level composite protocols.
J Chem Theory Comput 12:3774–3780
34. Chan B (2017) Use of low-cost quantum chemistry procedures for geometry optimization and
vibrational frequency calculations: determination of frequency scale factors and application to
reactions of large systems. J Chem Theory Comput 13:6052–6060
35. Laury ML, Carlson MJ, Wilson AK (2012) Vibrational frequency scale factors for density
functional theory and the polarization consistent basis sets. J Comput Chem 33:2380–2387
36. Krasnoshchekov SV, Stepanov NF (2007) Scale factors as effective parameters for correcting
nonempirical force fields. Russ J Phys Chem A 81:585–592
37. Andrade SG, Gonçalves LCS, Jorge FE (2008) Scaling factors for fundamental vibrational
frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP
harmonic frequencies. J Mol Struc-THEOCHEM 864:20–25
38. Sierraalta A, Martorell G, Ehrmann E, Añez R (2008) Improvement of scale factors for
harmonic vibrational frequency calculations using new polarization functions. Int J Quantum
Chem 108:1036–1043
39. Alecu IM, Zheng J, Zhao Y, Truhlar DG (2010) Computational thermochemistry: scale factor
databases and scale factors for vibrational frequencies obtained from electronic model
chemistries. J Chem Theory Comput 6:2872–2887
40. Basire M, Parneix P, Calvo F (2010) Finite-temperature IR spectroscopy of polyatomic
molecules: a theoretical assessment of scaling factors. J Phys Chem A 114:3139–3146
41. Friese DH, Törk L, Hättig C (2014) Vibrational frequency scaling factors for correlation
consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS
variants. J Chem Phys 141:194106
42. Kesharwani MK, Brauer B, Martin JML (2015) Frequency and zero-point vibrational energy
scale factors for double-hybrid density functionals (and other selected methods): can
anharmonic force fields be avoided? J Phys Chem A 119:1701–1714
43. Kashinski DO, Chase GM, Nelson RG, Di Nallo OE, Scales AN, VanderLey DL, Byrd EFC
(2017) Harmonic vibrational frequencies: approximate global scaling factors for TPSS, M06,
and M11 functional families using several common basis sets. J Phys Chem A 121:2265–
2273
44. Irikura KK, Johnson RD III, Kacker RN (2005) Uncertainties in scaling factors for ab initio
vibrational frequencies. J Phys Chem A 109:8430–8437
45. Irikura KK, Johnson RD III, Kacker RN, Kessel R (2009) Uncertainties in scaling factors for
ab initio vibrational zero-point energies. J Chem Phys 130:114102
2 Scaling Procedures in Vibrational Spectroscopy
93
improved geometries, zero-point energies, and Hartree-Fock basis sets. J Chem Phys
114:108–117
28. Halls M, Velkovski J, Schlegel H (2001) Harmonic frequency scaling factors for
Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric
property basis set. Theor Chem Acc 105:413–421
29. Sinha P, Boesch SE, Gu C, Wheeler RA, Wilson AK (2004) Harmonic vibrational
frequencies: scaling factors for HF, B3LYP, and MP2 methods in combination with
correlation consistent basis sets. J Phys Chem A 108:9213–9217
30. Andersson MP, Uvdal P (2005) New scale factors for harmonic vibrational frequencies using
the B3LYP density functional method with the triple-f basis set 6–311 + G(d, p). J Phys
Chem A 109:2937–2941
31. Csonka GI, Ruzsinszky A, Perdew JP (2005) Estimation, computation, and experimental
correction of molecular zero-point vibrational energies. J Phys Chem A 109:6779–6789
32. Tantirungrotechai Y, Phanasant K, Roddecha S, Surawatanawong P, Sutthikhum V,
Limtrakul J (2006) Scaling factors for vibrational frequencies and zero-point vibrational
energies of some recently developed exchange-correlation functionals. J Mol
Struc-THEOCHEM 760:189–192
33. Chan B, Radom L (2016) Frequency scale factors for some double-hybrid density functional
theory procedures: accurate thermochemical components for high-level composite protocols.
J Chem Theory Comput 12:3774–3780
34. Chan B (2017) Use of low-cost quantum chemistry procedures for geometry optimization and
vibrational frequency calculations: determination of frequency scale factors and application to
reactions of large systems. J Chem Theory Comput 13:6052–6060
35. Laury ML, Carlson MJ, Wilson AK (2012) Vibrational frequency scale factors for density
functional theory and the polarization consistent basis sets. J Comput Chem 33:2380–2387
36. Krasnoshchekov SV, Stepanov NF (2007) Scale factors as effective parameters for correcting
nonempirical force fields. Russ J Phys Chem A 81:585–592
37. Andrade SG, Gonçalves LCS, Jorge FE (2008) Scaling factors for fundamental vibrational
frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP
harmonic frequencies. J Mol Struc-THEOCHEM 864:20–25
38. Sierraalta A, Martorell G, Ehrmann E, Añez R (2008) Improvement of scale factors for
harmonic vibrational frequency calculations using new polarization functions. Int J Quantum
Chem 108:1036–1043
39. Alecu IM, Zheng J, Zhao Y, Truhlar DG (2010) Computational thermochemistry: scale factor
databases and scale factors for vibrational frequencies obtained from electronic model
chemistries. J Chem Theory Comput 6:2872–2887
40. Basire M, Parneix P, Calvo F (2010) Finite-temperature IR spectroscopy of polyatomic
molecules: a theoretical assessment of scaling factors. J Phys Chem A 114:3139–3146
41. Friese DH, Törk L, Hättig C (2014) Vibrational frequency scaling factors for correlation
consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS
variants. J Chem Phys 141:194106
42. Kesharwani MK, Brauer B, Martin JML (2015) Frequency and zero-point vibrational energy
scale factors for double-hybrid density functionals (and other selected methods): can
anharmonic force fields be avoided? J Phys Chem A 119:1701–1714
43. Kashinski DO, Chase GM, Nelson RG, Di Nallo OE, Scales AN, VanderLey DL, Byrd EFC
(2017) Harmonic vibrational frequencies: approximate global scaling factors for TPSS, M06,
and M11 functional families using several common basis sets. J Phys Chem A 121:2265–
2273
44. Irikura KK, Johnson RD III, Kacker RN (2005) Uncertainties in scaling factors for ab initio
vibrational frequencies. J Phys Chem A 109:8430–8437
45. Irikura KK, Johnson RD III, Kacker RN, Kessel R (2009) Uncertainties in scaling factors for
ab initio vibrational zero-point energies. J Chem Phys 130:114102
2 Scaling Procedures in Vibrational Spectroscopy
93