Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods

Journal of Physical Chemistry A

Volumn 109, Issue 13, 2005, Pages 3067-3077

  Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DATA REDUCTION; ERROR ANALYSIS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS;

ELECTRON PAIRS; FERMI HOLES; MOLECULAR STABILITY; QUANTUM CHEMICAL METHODS;

MOLECULAR STRUCTURE;

EID: 17044425000     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050036j     Document Type: Article

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53. Without the atomic corrections, the MAD for the 02/97' set are 4.2 (SCS-MP2), 6.7 (SOS-MP2), 6.3 (MP2), and 5.2 (B3LYP) kcal/mol, respectively. This supports the common (but misleading) view that DFT is more accurate than MP2 for energetic properties. The difference of our B3LYP value compared to the often cited MAD of about 3 kcal/mol results from error cancellation effects due to small AO basis sets, differently adjusted scaling factors for ZPVE, and the twelve additional molecules considered here.
54. A hybrid functional on the basis of TPSS and including 25% HF exchange (instead of 10%) performs very similar to PBE0.
55. 0 (298, exp) = -24.3).