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 H$_2$O] 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 | ||
H | H |
exercises/2015_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1