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llg1987

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Final energy, E             =  -11687.56519007     eV
Final free energy (E-TS)    =  -11687.57232731     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -11687.56875869     eV
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lbambool

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energies not corrected for finite basis set
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Originally posted by lbambool at 2011-04-13 13:22:25:
energies not corrected for finite basis set

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4Â¥2011-04-14 08:28:02
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Originally posted by lbambool at 2011-04-13 13:22:25:
energies not corrected for finite basis set

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5Â¥2011-05-20 09:52:51
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