Uncertainties in scaling factors for ab initio vibrational zero-point energies (vol 130, 114102, 2009)

被引：2

作者：

Irikura, Karl K. ^{[1
]}

Johnson, Russell D., III ^{[1
]}

Kacker, Raghu N. ^{[2
]}

Kessel, Ruediger ^{[2
]}

机构：

[1] NIST, Chem & Biochem Reference Data Div, Gaithersburg, MD 20899 USA

[2] NIST, Math & Computat Sci Div, Gaithersburg, MD 20899 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 16期

关键词：

D O I：

10.1063/1.3254436

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页数：1

共 42 条

[1] Uncertainties in scaling factors for ab initio vibrational zero-point energies
Irikura, Karl K.
Johnson, Russell D., III
Kacker, Raghu N.
Kessel, Ruediger
JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (11):
[2] 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)]
Pernot, Pascal
Cailliez, Fabien
JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (16):
[3] Uncertainties in scaling factors for ab initio vibrational frequencies
Johnson, RD
Irikura, KK
Kacker, RN
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U2903 - U2904
[4] Uncertainties in scaling factors for ab initio vibrational frequencies
Irikura, KK
Johnson, RD
Kacker, RN
JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (37): : 8430 - 8437
[5] Uncertainties in scaling factors for ab initio anharmonic vibrational frequencies
Johnson, Russell D., II
Irikura, Karl K.
Kacker, Raghu N.
Kessel, Ruediger Kessel
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
[6] Scaling Factors and Uncertainties for ab Initio Anharmonic Vibrational Frequencies
Johnson, Russell D., III
Irikura, Karl K.
Kacker, Raghu N.
Kessel, Ruediger
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (09) : 2822 - 2828
[7] Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals
Tantirungrotechai, Y
Phanasant, K
Roddecha, S
Surawatanawong, P
Sutthikhum, V
Limtrakul, J
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 760 (1-3): : 189 - 192
[8] Vibrational zero-point energies of bromo compounds
Rahal, A
El Hajbi, A
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 668 (2-3): : 197 - 200
[9] 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)]
Irikura, Karl K.
Johnson, Russell D., III
Kacker, Raghu N.
Kessel, Ruediger
JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (16):
[10] Experimental vibrational zero-point energies: Diatomic molecules
Irikura, Karl K.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 2007, 36 (02) : 389 - 397

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