exercises:2015_ethz_mmm:reaction_energy
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
exercises:2015_ethz_mmm:reaction_energy [2015/04/16 15:29] – [Coordinates for CO$_2$] oschuett | exercises:2015_ethz_mmm:reaction_energy [2015/04/23 15:37] – oschuett | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== 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: |
\[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] | \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] | ||
Line 19: | Line 19: | ||
<code - CH4.inp > | <code - CH4.inp > | ||
- | |||
&GLOBAL | &GLOBAL | ||
PROJECT CH4 | PROJECT CH4 | ||
Line 112: | Line 111: | ||
&END SUBSYS | &END SUBSYS | ||
&END FORCE_EVAL | &END FORCE_EVAL | ||
- | |||
- | |||
</ | </ | ||
Line 119: | Line 116: | ||
< | < | ||
- | + | | |
- | **** **** ****** | + | |
***** ** *** *** ** | ***** ** *** *** ** | ||
| | ||
Line 136: | Line 132: | ||
| | ||
***** ** ** ** ** | ***** ** ** ** ** | ||
- | **** ** ******* | + | **** ** ******* |
- | + | ||
- | + | ||
</ | </ | ||
Line 157: | Line 150: | ||
< | < | ||
- | |||
METHOD Quickstep | METHOD Quickstep | ||
& | & | ||
Line 163: | Line 155: | ||
| | ||
... | ... | ||
- | | ||
</ | </ | ||
Line 207: | Line 198: | ||
1 2 2 1 1 | 1 2 2 1 1 | ||
1.00000000 | 1.00000000 | ||
- | |||
</ | </ | ||
Line 231: | Line 221: | ||
==== Coordinates for H$_2$O ==== | ==== Coordinates for H$_2$O ==== | ||
- | < | + | < |
O | O | ||
H | H |
exercises/2015_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1