A PW91 density functional study of conformational choice in 2-phenylethanol, n-butylbenzene, and their cations: Problems for density functional theory?

Journal of Physical Chemistry A

Volumn 106, Issue 18, 2002, Pages 4623-4631

  Patey, Matthew D ^a   Dessent, Caroline E H ^a  

^a UNIVERSITY OF YORK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC MOLECULES; AROMATIC RING; BUTYLBENZENE; CATIONIC CONFORMERS; DENSITY FUNCTIONAL THEORY; HARMONIC VIBRATIONAL FREQUENCIES; PHENYLETHANOL; POTENTIAL ENERGY SURFACE; SIDE CHAIN;

BENZENE; CORRELATION METHODS; ETHANOL; HYDROGEN BONDS; MOLECULAR VIBRATIONS; POSITIVE IONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SURFACES;

AROMATIC COMPOUNDS;

EID: 0037046719     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012966i     Document Type: Article

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53. Zero-point levels correspond to values in Table 1. The curves are a spline fit of stationary points. Saddle-points include the ZPE correction, and minima include the ZPE correction less half of the corresponding torsional frequency.
54. 0 state, points for which frequencies were not calculated were corrected by interpolating the ZPE correction of the neighboring stationary points.