Vibrational Frequencies of Fractionally Charged Molecular Species: Benchmarking DFT Results against ab Initio Calculations

2017 ◽  
Vol 121 (11) ◽  
pp. 2282-2287 ◽  
Author(s):  
Ioan Bâldea
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Species ◽  
Vibrational Frequencies

The structure of nitrobenzene and the interpretation of the vibrational frequencies of the CNO2 moiety on the basis of ab initio calculations

1994 ◽  
Vol 326 ◽  
pp. 1-16 ◽  
Author(s):  
Vladimir A. Shlyapochnikov ◽  
Leonid S. Khaikin ◽  
Olga E. Grikina ◽  
Charles W. Bock ◽  
Lev V. Vilkov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequencies

Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations

1988 ◽  
Vol 144 (4) ◽  
pp. 373-377 ◽  
Author(s):  
J. Masip ◽  
A. Clotet ◽  
J.M. Ricart ◽  
F. Illas ◽  
J. Rubio
Keyword(s):  
Molecular Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequencies

Matrix isolation FT-IR, FT-Raman spectroscopy, conformational ab initio calculations, and vibrational frequencies of meso and racemic-2,4-pentanediol

2004 ◽  
Vol 689 (3) ◽  
pp. 183-190 ◽  
Author(s):  
Carlos E Manzanares ◽  
Dovie Reynolds ◽  
Ernest K Lewis ◽  
Craig J Moehnke ◽  
Nairmen Mina-Camilde ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Vibrational Frequencies ◽  
Ft Raman Spectroscopy ◽  
Ft Ir ◽  
Ft Raman
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