Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

Journal of Chemical Physics

Volumn 133, Issue 11, 2010, Pages

  Teixeira, Filipe ^a   Melo, Andŕ ^a   Cordeiro, M Natália D S ^b  

^a UNIVERSITY OF PORTO   (Portugal)

^b UNIVERSITY OF VIGO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; DESCRIPTORS; LINEAR LEAST SQUARES; MULTIVARIATE STATISTICAL ANALYSIS; SCALING FACTORS; SIGNIFICANT DIGITS;

MULTIVARIANT ANALYSIS; UNCERTAINTY ANALYSIS;

CALIBRATION;

EID: 77956947985     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3493630     Document Type: Article

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