G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry
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Henry, David J.; Sullivan, Michael B.; Radom, Leo
Description
The G3-RAD, G3X-RAD, G3(MP2)-RAD, and G3X(MP2)-RAD, procedures, designed particularly for the prediction of reliable thermochemistry for free radicals, are formulated and their performance assessed using the G2/97 test set. The principal features of the RAD procedures include (a) the use of B3-LYP geometries and vibrational frequencies (in place of UHF and UMP2), including the scaling of vibrational frequencies so as to reproduce ZPVEs, (b) the use of URCCSD(T) [in place of UQCISD(T)] as the...[Show more]
Collections | ANU Research Publications |
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Date published: | 2003-03-15 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/15932 |
Source: | The Journal of Chemical Physics |
DOI: | 10.1063/1.1544731 |
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01_Henry_G3-RAD_and_G3X-RAD:_Modified_2003.pdf | 450.27 kB | Adobe PDF |
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