Scale factor database for the vibration frequencies calculated in M06-2X, one of the DFT methods

ÜNAL Y., Nassif W., Özaydin B. C., SAYIN K.

Vibrational Spectroscopy, cilt.112, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 112
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.vibspec.2020.103189
  • Dergi Adı: Vibrational Spectroscopy
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Analytical Abstracts, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: Vibrational scale factor, M06-2X method, Concordance correlation coefficient, Correlation, Regression, MOLECULAR-ORBITAL METHODS, GAUSSIAN-BASIS SETS, EXTENDED BASIS-SETS, VALENCE BASIS-SETS, CONCORDANCE CORRELATION-COEFFICIENT, ORGANOMETALLIC COMPOUNDS, 3RD-ROW ATOMS, WAVE-FUNCTIONS, EXTENSION, THERMOCHEMISTRY
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

© 2020 Elsevier B.V.Vibrational scale factors were determined for the M06-2X method. The calculated scale factors were supported statistically. The main objective is to determine the concordance between frequencies. Descriptive statistics of the experimental and corrected frequencies are given. The relationship between corrected and experimental frequencies is formed by a simple linear regression method. The Concordance Correlation Coefficient determines the consistency between the two variables. It evaluates the direct relationship between X and Y variables measured under constraints. Also, the difference between the mean of the two variables was tested. All results are interpreted and presented with their graphs.