hi.
I am trying to calculate energy of hydrogen bond, based on bond length, using b3lyp xc and aug-cc-pvdz basis set. All I am getting as my DFT energy is like(for bond length 2.5 angstrom):
Total DFT energy = -75.580432010766
One electron energy = -105.872820803882
Coulomb energy = 37.948128899715
Exchange-Corr. energy = -8.772184258729
Nuclear repulsion energy = 1.116444152131
Numeric. integr. density = 8.999998951783
Total iterative time = 1.6s
Now I am not being able to find out that what actually is the unit of Total DFT energy and all other parameters.
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