comments for halogen libraries

Author: Nora-Khalil

input/recommended_libraries.yml

@@ -225,28 +225,28 @@ surface_nitrogen:
 
 halogens:
   thermo:
-    - Chlorinated_Hydrocarbons
-    - Chlorination
-    - CHOBr_G4
-    - CHOClBr_G4
-    - CHOCl_G4
-    - CHOFBr_G4
-    - CHOFClBr_G4
-    - CHOFCl_G4
-    - CHOF_G4
-    - Fluorine
-    - halogens
-    - iodinated_Hydrocarbons
-    - 2-BTP_G4
-    - 2-BTP
+    - Chlorinated_Hydrocarbons #Chlorinated hydrocarbons used to fit/validate Cl GAV's and non-NNI's
+    - Chlorination #chlorinated species from many sources (CBS-QB3, Burcat, etc.), recommended as a secondary library for Chlorine models
+    - CHOBr_G4 #non-cyclic and cyclic closed & radical small molecules with at least 1 Br & C, H, O. G4 method. 
+    - CHOClBr_G4 # non-cyclic, closed/radical, at least 1 Cl and 1 Br & C, H, O. G4 method. 
+    - CHOCl_G4 # non-cyclic/cyclic, closed/radical, at least 1 Cl & C, H, O. G4 method. 
+    - CHOFBr_G4 # non-cyclic, closed/radical, at least 1 F and 1 Br & C, H, O. G4 method. 
+    - CHOFClBr_G4 # non-cyclic closed/radical, at least 1 F, 1 Cl, 1 Br & C, H, O. G4 method. 
+    - CHOFCl_G4 # non-cyclic closed/radical, at least 1 F, 1 Cl & C, H, O. G4 method. 
+    - CHOF_G4 # non-cyclic/cyclic closed/radical, at least 1 F & C, H, O. G4 method. 
+    - Fluorine #thermo to pair with "NIST_Fluorine" kinetic library
+    - halogens #to be used for F/Cl/Br-containing systems, various sources (i.e. G4/RRHO, ATcT)
+    - iodinated_Hydrocarbons 
+    - 2-BTP_G4 #to pair with the 2-BTP thermo library. F- and Br-containing species, G4 level of theory, RRHO approx. 
+    - 2-BTP #to use with "2-BTP" kinetic library. Computed with G3MP2B3 & G3B3 composite ab initio methods; Geometries, vib. freq.,and ZPE calculated at B3LYP/6–31G(d) level of theory. 
   kinetics:
-    - 2-BTP
-    - CH3Cl
-    - CF2BrCl
-    - DTU_mech_CH3Cl
-    - NIST_Fluorine
+    - 2-BTP #flame suppression chemistry for 2-bromo-3,3,3-trifluoropropene
+    - CH3Cl #chloromethane pyrolysis/oxidation and relevant H-abstraction reactions, combined with CRECK C1-C3 mechanism
+    - CF2BrCl # suppression chemistry of Halon 1211 (CF2BrCl) + light hydrocarbon (CH4, C2H4, and C3H8) chemistry
+    - DTU_mech_CH3Cl # pyrolysis/oxidation of methyl chloride
+    - NIST_Fluorine # C1-C2 hydrofluorocarbon combustion of refrigerants
     - Iodine-R_recombination
-    - YF
+    - YF #combustion of the refrigerant HFO-1234yf (2,3,3,3-tetrafluroropropene, YF)
   transport:
     - NIST_Fluorine