diff --git a/input/thermo/groups/adsorptionPt111.py b/input/thermo/groups/adsorptionPt111.py index 7895e349b3..072c63931d 100755 --- a/input/thermo/groups/adsorptionPt111.py +++ b/input/thermo/groups/adsorptionPt111.py @@ -2333,30 +2333,13 @@ entry( index = 82, - label = "(NR2CR3)*", + label = "(N=[O,N]R)*", group = """ -1 X u0 p0 c0 -2 N u0 p1 c0 {3,S} {4,S} {5,S} -3 Cs u0 p0 c0 {2,S} -4 R u0 p0 c0 {2,S} -5 R u0 p0 c0 {2,S} -""", - thermo=u'(NR3)*', - longDesc=u"""Do we have data for this?""", - metal = "Pt", - facet = "111", -) - -entry( - index = 83, - label = "(NR2)*", - group = -""" -1 X u0 -2 N u0 {3,D} {4,S} -3 R!H u0 {2,D} -4 R u0 {2,S} +1 X u0 +2 N u0 {3,D} {4,S} +3 [N,O] u0 {2,D} +4 R u0 {2,S} """, thermo=u'(NRO)*', longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""", @@ -2365,7 +2348,7 @@ ) entry( - index = 84, + index = 83, label = "N-*RN=*", group = """ @@ -2395,7 +2378,7 @@ ) entry( - index = 85, + index = 84, label = "(CRCR)*", group = """ @@ -2426,7 +2409,7 @@ ) entry( - index = 86, + index = 85, label = "C-*R2N=*", group = """ @@ -2457,7 +2440,7 @@ ) entry( - index = 87, + index = 86, label = "C-*R2N-*R", group = """ @@ -2489,7 +2472,7 @@ ) entry( - index = 88, + index = 87, label = "C=*(=C)", group = """ @@ -2522,7 +2505,7 @@ ) entry( - index = 89, + index = 88, label = "C-*R2O-*", group = """ @@ -2633,10 +2616,9 @@ L4: (CRN)* L4: (CRCR)* L3: (NR3)* - L4: (NR2CR3)* L4: (NR2NR2)* L4: (NR2OR)* - L3: (NR2)* + L3: (N=[O,N]R)* L4: (NRO)* L4: (NRNR)* L3: (OR2)*