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adsorptionPt111 nitrogen nodes fix #450

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Merged
rwest merged 3 commits into from
Feb 25, 2021
Merged

adsorptionPt111 nitrogen nodes fix #450

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044de09
removed (NR2CR3)* node in adsorptionPt111
davidfarinajr Jan 7, 2021
60637a2
changed (NR2)* -> (N=[O,N]R)* in adsorptionPt111
davidfarinajr Jan 7, 2021
3fc3239
renumbering adsoprtionPt111 entries
davidfarinajr Jan 7, 2021
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42 changes: 12 additions & 30 deletions input/thermo/groups/adsorptionPt111.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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?""",
Expand All @@ -2365,7 +2348,7 @@
)

entry(
index = 84,
index = 83,
label = "N-*RN=*",
group =
"""
Expand Down Expand Up @@ -2395,7 +2378,7 @@
)

entry(
index = 85,
index = 84,
label = "(CRCR)*",
group =
"""
Expand Down Expand Up @@ -2426,7 +2409,7 @@
)

entry(
index = 86,
index = 85,
label = "C-*R2N=*",
group =
"""
Expand Down Expand Up @@ -2457,7 +2440,7 @@
)

entry(
index = 87,
index = 86,
label = "C-*R2N-*R",
group =
"""
Expand Down Expand Up @@ -2489,7 +2472,7 @@
)

entry(
index = 88,
index = 87,
label = "C=*(=C)",
group =
"""
Expand Down Expand Up @@ -2522,7 +2505,7 @@
)

entry(
index = 89,
index = 88,
label = "C-*R2O-*",
group =
"""
Expand Down Expand Up @@ -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)*
Expand Down