BSSE gasphase.in: Difference between revisions
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#p b3lyp/6-31+g* Counterpoise=2 | |||
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Revision as of 11:41, 17 June 2011
go back to Main Page, Computational Resources, GAUSSIAN, G09
%nproc=4
#p b3lyp/6-31+g* Counterpoise=2
Title Card Required
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O(Fragment=1) 1.500856 0.004004 -0.120974 H(Fragment=1) 0.533657 -0.034553 0.014810 H(Fragment=1) 1.890683 -0.016160 0.764933 O(Fragment=2) -1.368708 -0.003639 0.108981 H(Fragment=2) -1.769420 -0.748434 -0.365372 H(Fragment=2) -1.712107 0.796225 -0.318423