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

[21] Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and UP harmonic frequencies
Andrade, S. G.
Goncalves, Luisa C. S.
Jorge, F. E.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 864 (1-3): : 20 - 25
[22] Zero-point fluctuation of hydrogen bond in water dimer from ab initio molecular dynamics
姜万润
王瑞
任雪光
张志远
李丹慧
王志刚
Chinese Physics B, 2020, 29 (10) : 238 - 249
[23] Importance of Vibrational Zero-Point Energy Contribution to the Relative Polymorph Energies of Hydrogen-Bonded Species
Rivera, Sharon A.
Allis, Damian G.
Hudson, Bruce S.
CRYSTAL GROWTH & DESIGN, 2008, 8 (11) : 3905 - 3907
[24] Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties
Kongsted, Jacob
Christiansen, Ove
JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (12):
[25] PHYS 474-Importance of vibrational zero-point energy to relative polymorph energies for hydrogen bonded species
Rivera, Sharon A.
Allis, Damian G.
Hudson, Bruce S.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
[26] Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)
Bakowies, Dirk
von Lilienfeld, O. Anatole
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (08) : 4872 - 4890
[27] AB-INITIO MOLECULAR-DYNAMICS OF C-70 - INTRAMOLECULAR VIBRATIONS AND ZERO-POINT MOTION EFFECTS
ONIDA, G
ANDREONI, W
KOHANOFF, J
PARRINELLO, M
CHEMICAL PHYSICS LETTERS, 1994, 219 (1-2) : 1 - 7
[28] Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio Gibbs free energies
Cysewski, Piotr
JOURNAL OF MOLECULAR MODELING, 2007, 13 (6-7) : 801 - 808
[29] Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio gibbs free energies
Piotr Cysewski
Journal of Molecular Modeling, 2007, 13 : 801 - 808
[30] SCALING FACTORS FOR OBTAINING FUNDAMENTAL VIBRATIONAL FREQUENCIES AND ZERO-POINT ENERGIES FROM HF/6-31G-ASTERISK AND MP2/6-31G-ASTERISK HARMONIC FREQUENCIES
POPLE, JA
SCOTT, AP
WONG, MW
RADOM, L
ISRAEL JOURNAL OF CHEMISTRY, 1993, 33 (03) : 345 - 350

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