Equilibrium Geometry of the Ethynyl (CCH) Radical

Journal of Physical Chemistry A

Volumn 108, Issue 15, 2004, Pages 3030-3034

  Szalay, Péter G ^a   Thøgersen, Lea S ^b   Olsen, Jeppe ^b   Kállay, Mihály ^c   Gauss, Jürgen ^c  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b AARHUS UNIVERSITY   (Denmark)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DEGREES OF FREEDOM (MECHANICS); EXTRAPOLATION; LEAST SQUARES APPROXIMATIONS; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES;

COUPLED-CLUSTER SINGLES AND DOUBLES (CCSD); EQUILIBRIUM GEOMETRY; ROTATION CONSTANTS; VIBRATIONAL EFFECTS;

FREE RADICALS;

EID: 2342503991     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036885t     Document Type: Article

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50. 7 Their best values at the MR-CI level (augmented by a Davidson correction) using a full valence active space using a pV5Z basis for carbon and a pVQZ basis for hydrogen of 1.2116 and 1.0643 Å are of comparable quality as our MR-AQCC/pV5Z(fc) values of 1.2123 and 1.0632 Å.
51. Note that the residuals in the least-squares fit were in all cases smaller than 1.5 MHz.