update species energies

DanielYang59 · Mar 21, 2024 · 4e2ded4 · 4e2ded4
1 parent d0c3cd7
commit 4e2ded4
Showing 1 changed file with 7 additions and 6 deletions.
diff --git a/examples/traditional.ipynb b/examples/traditional.ipynb
@@ -159,13 +159,14 @@
     "*COOH + H++e- -> *CO + H2O_l\n",
     "\"\"\"\n",
     "\n",
-    "# TODO: use proper energy and correction\n",
+    "# Note: energy taken from: 10.1039/C0EE00071J\n",
+    "# TODO: use proper energy and correction for COOH\n",
     "energy_dict = {\n",
-    "    \"CO2\": (0, 0),\n",
-    "    \"COOH\": (0, 0),\n",
-    "    \"CO\": (0, 0),\n",
-    "    \"H++e-\": (0, 0),\n",
-    "    \"H2O_l\": (0, 0),\n",
+    "    \"CO2\": (0.9, -0.24),\n",
+    "    \"COOH\": (0, 0.542),\n",
+    "    \"CO\": (1.75, -0.44),\n",
+    "    \"H++e-\": (0, -0.015),\n",
+    "    \"H2O_l\": (0.03, 0.02),\n",
     "}\n",
     "\n",
     "reaction = Reaction.from_str(reaction_str, energy_dict)"