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exercises:2015_ethz_mmm:reaction_energy

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exercises:2015_ethz_mmm:reaction_energy [2015/04/16 15:30] – [1.Step] oschuettexercises:2015_ethz_mmm:reaction_energy [2015/04/23 15:37] – oschuett
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 ====== Reaction Energy ====== ====== Reaction Energy ======
-In this exercise, you will calculate the reaction energy for the methane combustion reaction:+In this exercise, you will calculate the reaction energy for the **methane combustion** reaction:
 \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \]
  
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 <code - CH4.inp > <code - CH4.inp >
- 
 &GLOBAL &GLOBAL
   PROJECT CH4   PROJECT CH4
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   &END SUBSYS   &END SUBSYS
 &END FORCE_EVAL &END FORCE_EVAL
- 
- 
 </code> </code>
  
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 <code> <code>
- 
   METHOD Quickstep                 METHOD Quickstep              
    &DFT                              &DFT                          
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      MULTIPLICITY 3                ! Multiplicity = 2S+1 (S= total spin momentum)                            MULTIPLICITY 3                ! Multiplicity = 2S+1 (S= total spin momentum)                      
   ...   ...
-   
 </code> </code>
  
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   1  2  2  1  1   1  2  2  1  1
           1.00000000          1.00000000           1.00000000          1.00000000
- 
 </code> </code>
  
exercises/2015_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1