exercises:2015_ethz_mmm:reaction_energy
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| exercises:2015_ethz_mmm:reaction_energy [2015/04/16 14:45] – oschuett | exercises:2015_ethz_mmm:reaction_energy [2015/04/16 15:29] – [Coordinates for CO$_2$] oschuett | ||
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| ===== Questions ===== | ===== Questions ===== | ||
| - | | + | |
| - | * (Optional) | + | - What is the overall reaction energy |
| + | | ||
| ===== Appendix ===== | ===== Appendix ===== | ||
| - | O BASIS SET | + | |
| + | ==== Basis Set for Oxygen ==== | ||
| < | < | ||
| #O pc-1 | #O pc-1 | ||
| Line 208: | Line 210: | ||
| </ | </ | ||
| - | * O potential | + | ==== Potential for Oxygen ==== |
| < | < | ||
| #O ALLELECTRON ALL | #O ALLELECTRON ALL | ||
| Line 215: | Line 217: | ||
| </ | </ | ||
| - | * O$_2$ coordinates | + | ==== Coordinates for O$_2$ ==== |
| - | < | + | < |
| O | O | ||
| O | O | ||
| </ | </ | ||
| - | * CO$_2$ | + | |
| - | < | + | ==== Coordinates for CO$_2$ |
| + | < | ||
| C | C | ||
| O | O | ||
| O | O | ||
| </ | </ | ||
| - | * H$_2$O | + | |
| + | ==== Coordinates for H$_2$O | ||
| < | < | ||
| O | O | ||
exercises/2015_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1