exercises:2014_ethz_mmm:reaction_energy
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exercise:reaction_energy [2014/03/27 13:30] – replace formular picture with latex version oschuett | exercise:2014_ethz_mmm:reaction_energy [2014/10/15 12:42] – exercise:reaction_energy renamed to exercise:2014_ethz_mmm:reaction_energy oschuett | ||
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====== Reaction Energy ====== | ====== Reaction Energy ====== | ||
- | In this exercise, you will calculate the reaction energy for the mehane | + | In this exercise, you will calculate the reaction energy for the methane |
\[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] | \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] | ||
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&CELL | &CELL | ||
ABC 10 10 10 | ABC 10 10 10 | ||
- | PERIODIC NONE ! Non periodic calculations. That's why the POISSON | + | PERIODIC NONE ! Non periodic calculations. That's why the POISSON |
&END CELL | &END CELL | ||
& | & | ||
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* 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 tip> Atomic coordinates for all the molecules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </ |
<note important> | <note important> | ||
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exercises/2014_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1