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The LDF approximation usually gives estimates of the dissociation energy ( DE ) which are too high , whereas the LDF / NL method gives values which too low.2 24-25,38,40 Half the sum of the LDF and LDF / NL values is probably the most ...
The LDF approximation usually gives estimates of the dissociation energy ( DE ) which are too high , whereas the LDF / NL method gives values which too low.2 24-25,38,40 Half the sum of the LDF and LDF / NL values is probably the most ...
Trang 1223
Estimates of the energy of removal of a hydrogen molecule from the clusters B , H7 + 1 ( kcal mol- ? ) . ( 5 ) вн ; | В - н , В , Н , B.Hie BloHi BuHz BH E , kcal mol- ' BA BA B BA B BA B BA B BA ...
Estimates of the energy of removal of a hydrogen molecule from the clusters B , H7 + 1 ( kcal mol- ? ) . ( 5 ) вн ; | В - н , В , Н , B.Hie BloHi BuHz BH E , kcal mol- ' BA BA B BA B BA B BA B BA ...
Trang 1227
C - H and C - C there is an increase in the barrier on the shortest path and in the coordinates R and r of the transition state ( in the reaction BoH5 + H24B6H ; the barrier is zero and there is no saddle point ) , and the energy AE ...
C - H and C - C there is an increase in the barrier on the shortest path and in the coordinates R and r of the transition state ( in the reaction BoH5 + H24B6H ; the barrier is zero and there is no saddle point ) , and the energy AE ...
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