add adsorptionLi.py to testing database

Author: mjohnson541

rmgpy/test_data/testing_database/thermo/groups/adsorptionLi.py

@@ -0,0 +1,52 @@
+name = "Surface Adsorption Corrections"
+shortDesc = ""
+longDesc = """
+Changes due to adsorbing on a surface.
+Here, Pt(111)
+Note: "-h" means "horizontal".
+"""
+
+entry(
+    index = 1,
+    label = "R*",
+    group=
+"""
+1 R u0
+2 X u0
+""",
+    thermo=None,
+    shortDesc="""Anything adsorbed anyhow.""",
+    longDesc="""
+   R
+   x
+***********
+This node should be empty, ensuring that one of the nodes below is used.
+""",
+    metal = "Pt",
+    facet = "111",
+)
+
+entry(
+    index = 1,
+    label = "R-*",
+    group =
+"""
+1 X  u0 p0 c0 {2,S}
+2 R  u0 p0 c0 {1,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([-3.01, -1.78, -0.96, -0.41, 0.23, 0.56, 0.91], 'cal/(mol*K)'),
+        H298=(-86.29, 'kcal/mol'),
+        S298=(-26.39, 'cal/(mol*K)'),
+    ),
+    shortDesc="""Came from H single-bonded on Pt(111)""",
+    longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT.
+
+   R
+   |
+***********
+""",
+    metal = "Pt",
+    facet = "111",
+)