CP2K Open Source Molecular Dynamics

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exercises:2014_ethz_mmm:reaction_energy

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exercise:reaction_energy [2014/03/27 13:42] – typo oschuettexercise:reaction_energy [2014/03/28 14:59] – oschuett
Line 149: Line 149:
   * CO2   * CO2
   * O2 TRIPLET    * O2 TRIPLET 
-<note tip> Atomic coordinates for all the moelcules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </note>+<note tip> Atomic coordinates for all the molecules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </note>
 <note important>Remember that the O2 ground state is a triplet state, with non paired electrons. <note important>Remember that the O2 ground state is a triplet state, with non paired electrons.
  MULTIPLICITY=2S+1=3. </note>  MULTIPLICITY=2S+1=3. </note>
exercises/2014_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1