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nyeenyee
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Merge pull request #167 from ReactionMechanismGenerator/unimol_accessibility
Unimol accessibility
2 parents ca441b5 + 225c107 commit e4e5a1b

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Lines changed: 886 additions & 4885 deletions

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‎input/kinetics/families/1,2_shiftS/groups.py‎

Lines changed: 63 additions & 62 deletions
Original file line numberDiff line numberDiff line change
@@ -1553,25 +1553,24 @@
15531553
L2: CJ-Ss
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L3: CdsJ-Ss
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L3: CsJ-Ss
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L4: CsJ-SsHH
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L4: CsJ-SsCsH
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L4: CsJ-SsCsCs
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L4: CsJ-SsSsH
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L4: CsJ-SsSsSs
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L4: CsJ-SsCsSs
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L4: CsJ-SsOneDe
1563-
L5: CsJ-SsOneDeH
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L6: CsJ-SsCdH
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L5: CsJ-SsOneDeCs
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L6: CsJ-SsCdCs
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L5: CsJ-SsOneDeSs
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L6: CsJ-SsCdSs
1561+
L5: CsJ-SsOneDeH
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L6: CsJ-SsCdH
1563+
L4: CsJ-SsSsSs
1564+
L4: CsJ-SsCsSs
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L4: CsJ-SsCsCs
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L4: CsJ-SsCsH
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L4: CsJ-SsSsH
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L4: CsJ-SsHH
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L2: SJ-Ss
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L1: C-Ss
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L2: Cb-Ss
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L2: Ct-Ss
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L2: Cds-Ss
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L3: Cds-SsH
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L3: Cds-SsCs
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L3: Cds-SsCt
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L3: Cds-SsCb
@@ -1580,8 +1579,8 @@
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L3: Cds-SsSs
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L3: Cds-SsCd
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L3: Cds-SsC=S
1582+
L3: Cds-SsH
15831583
L2: C=S-Ss
1584-
L3: C=S-SsH
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L3: C=S-SsCs
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L3: C=S-SsCt
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L3: C=S-SsCb
@@ -1590,66 +1589,17 @@
15901589
L3: C=S-SsSs
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L3: C=S-SsCd
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L3: C=S-SsC=S
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L3: C=S-SsH
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L2: Cs-Ss
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L3: Cs-SsHHH
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L3: Cs-SsCsHH
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L3: Cs-SsCsCsH
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L3: Cs-SsCsCsCs
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L3: Cs-SsOsHH
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L3: Cs-SsOsCsH
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L3: Cs-SsOsCsCs
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L3: Cs-SsOsOsH
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L3: Cs-SsOsOsCs
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L3: Cs-SsOsOsOs
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L3: Cs-SsSsHH
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L3: Cs-SsSsCsH
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L3: Cs-SsSsCsCs
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L3: Cs-SsSsSsH
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L3: Cs-SsSsSsCs
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L3: Cs-SsSsSsSs
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L3: Cs-SsOneDe
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L4: Cs-SsOneDeHH
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L5: Cs-SsCtHH
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L5: Cs-SsCbHH
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L5: Cs-SsCOHH
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L5: Cs-SsCdHH
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L5: Cs-SsC=SHH
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L4: Cs-SsOneDeCsH
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L5: Cs-SsCtCsH
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L5: Cs-SsCbCsH
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L5: Cs-SsCOCsH
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L5: Cs-SsCdCsH
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L5: Cs-SsC=SCsH
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L4: Cs-SsOneDeOsH
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L4: Cs-SsOneDeSsH
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L4: Cs-SsOneDeCsCs
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L5: Cs-SsCtCsCs
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L5: Cs-SsCbCsCs
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L5: Cs-SsCOCsCs
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L5: Cs-SsCdCsCs
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L5: Cs-SsC=SCsCs
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L4: Cs-SsOneDeOsCs
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L4: Cs-SsOneDeSsCs
1633-
L4: Cs-SsOneDeOsOs
1634-
L4: Cs-SsOneDeOsSs
1635-
L4: Cs-SsOneDeSsSs
1601+
L3: Cs-SsThreeDe
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L3: Cs-SsTwoDe
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L4: Cs-SsTwoDeH
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L5: Cs-SsCtCtH
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L5: Cs-SsCtCbH
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L5: Cs-SsCtCOH
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L5: Cs-SsCbCbH
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L5: Cs-SsCbCOH
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L5: Cs-SsCOCOH
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L5: Cs-SsCdCtH
1645-
L5: Cs-SsCdCbH
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L5: Cs-SsCdCOH
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L5: Cs-SsCtC=SH
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L5: Cs-SsCbC=SH
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L5: Cs-SsCOC=SH
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L5: Cs-SsCdCdH
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L5: Cs-SsCdC=SH
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L5: Cs-SsC=SC=SH
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L4: Cs-SsTwoDeCs
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L5: Cs-SsCtCtCs
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L5: Cs-SsCtCbCs
@@ -1668,7 +1618,58 @@
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L5: Cs-SsC=SC=SCs
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L4: Cs-SsTwoDeOs
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L4: Cs-SsTwoDeSs
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L3: Cs-SsThreeDe
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L4: Cs-SsTwoDeH
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L5: Cs-SsCtCtH
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L5: Cs-SsCtCbH
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L5: Cs-SsCtCOH
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L5: Cs-SsCbCbH
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L5: Cs-SsCbCOH
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L5: Cs-SsCOCOH
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L5: Cs-SsCdCtH
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L5: Cs-SsCdCbH
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L5: Cs-SsCdCOH
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L5: Cs-SsCtC=SH
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L5: Cs-SsCbC=SH
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L5: Cs-SsCOC=SH
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L5: Cs-SsCdCdH
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L5: Cs-SsCdC=SH
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L5: Cs-SsC=SC=SH
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L3: Cs-SsOneDe
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L4: Cs-SsOneDeCsCs
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L5: Cs-SsCtCsCs
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L5: Cs-SsCbCsCs
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L5: Cs-SsCOCsCs
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L5: Cs-SsCdCsCs
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L5: Cs-SsC=SCsCs
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L4: Cs-SsOneDeOsCs
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L4: Cs-SsOneDeSsCs
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L4: Cs-SsOneDeOsOs
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L4: Cs-SsOneDeOsSs
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L4: Cs-SsOneDeSsSs
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L4: Cs-SsOneDeOsH
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L4: Cs-SsOneDeSsH
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L4: Cs-SsOneDeCsH
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L5: Cs-SsCtCsH
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L5: Cs-SsCbCsH
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L5: Cs-SsCOCsH
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L5: Cs-SsCdCsH
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L5: Cs-SsC=SCsH
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L4: Cs-SsOneDeHH
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L5: Cs-SsCtHH
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L5: Cs-SsCbHH
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L5: Cs-SsCOHH
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L5: Cs-SsCdHH
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L5: Cs-SsC=SHH
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L3: Cs-SsCsCsH
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L3: Cs-SsOsOsH
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L3: Cs-SsOsCsH
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L3: Cs-SsSsSsH
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L3: Cs-SsSsCsH
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L3: Cs-SsOsHH
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L3: Cs-SsCsHH
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L3: Cs-SsSsHH
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L3: Cs-SsHHH
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"""
16731674
)
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‎input/kinetics/families/Birad_recombination/groups.py‎

Lines changed: 16 additions & 112 deletions
Original file line numberDiff line numberDiff line change
@@ -432,7 +432,7 @@
432432
)
433433

434434
entry(
435-
index = 28,
435+
index = 82,
436436
label = "O_rad",
437437
group =
438438
"""
@@ -442,7 +442,7 @@
442442
)
443443

444444
entry(
445-
index = 29,
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index = 83,
446446
label = "S_rad",
447447
group =
448448
"""
@@ -451,50 +451,6 @@
451451
kinetics = None,
452452
)
453453

454-
entry(
455-
index = 30,
456-
label = "Cd_rad_out",
457-
group =
458-
"""
459-
1 *1 C u1 {2,D}
460-
2 [C,O,S] u0 {1,D}
461-
""",
462-
kinetics = None,
463-
)
464-
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entry(
466-
index = 31,
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label = "Cd_rad_out_C",
468-
group =
469-
"""
470-
1 *1 C u1 {2,D}
471-
2 C u0 {1,D}
472-
""",
473-
kinetics = None,
474-
)
475-
476-
entry(
477-
index = 32,
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label = "Cd_rad_out_O",
479-
group =
480-
"""
481-
1 *1 C u1 {2,D}
482-
2 O u0 {1,D}
483-
""",
484-
kinetics = None,
485-
)
486-
487-
entry(
488-
index = 33,
489-
label = "Cd_rad_out_S",
490-
group =
491-
"""
492-
1 *1 C u1 {2,D}
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2 S u0 {1,D}
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""",
495-
kinetics = None,
496-
)
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498454
entry(
499455
index = 34,
500456
label = "Cdsingle_rad_out",
@@ -763,50 +719,6 @@
763719
kinetics = None,
764720
)
765721

766-
entry(
767-
index = 57,
768-
label = "Cdpri_rad_out",
769-
group =
770-
"""
771-
1 *2 C u1 {2,D}
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2 [C,O,S] u0 {1,D}
773-
""",
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kinetics = None,
775-
)
776-
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entry(
778-
index = 58,
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label = "Cdpri_rad_out_C",
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group =
781-
"""
782-
1 *2 C u1 {2,D}
783-
2 C u0 {1,D}
784-
""",
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kinetics = None,
786-
)
787-
788-
entry(
789-
index = 59,
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label = "Cdpri_rad_out_O",
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group =
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"""
793-
1 *2 C u1 {2,D}
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2 O u0 {1,D}
795-
""",
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kinetics = None,
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)
798-
799-
entry(
800-
index = 60,
801-
label = "Cdpri_rad_out_S",
802-
group =
803-
"""
804-
1 *2 C u1 {2,D}
805-
2 S u0 {1,D}
806-
""",
807-
kinetics = None,
808-
)
809-
810722
entry(
811723
index = 61,
812724
label = "Cdsinglepri_rad_out",
@@ -1088,21 +1000,11 @@
10881000
L1: Y_rad_out
10891001
L2: O_rad
10901002
L2: S_rad
1091-
L2: Cd_rad_out
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L3: Cd_rad_out_C
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L3: Cd_rad_out_O
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L3: Cd_rad_out_S
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L2: Cdsingle_rad_out
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L3: CdsingleH_rad_out
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L3: CdsingleND_rad_out
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L3: CdsingleDe_rad_out
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L3: CdsingleND_rad_out
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L3: CdsingleH_rad_out
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L2: C_rad_out_single
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L3: C_rad_out_2H
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L3: C_rad_out_1H
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L4: C_rad_out_H/NonDeC
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L4: C_rad_out_H/NonDeO
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L4: C_rad_out_H/NonDeS
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L4: C_rad_out_H/OneDe
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L3: C_rad_out_noH
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L4: C_rad_out_NonDe
11081010
L5: C_rad_out_Cs2
@@ -1113,24 +1015,20 @@
11131015
L5: C_rad_out_OneDe/O
11141016
L5: C_rad_out_OneDe/S
11151017
L4: C_rad_out_TwoDe
1018+
L3: C_rad_out_1H
1019+
L4: C_rad_out_H/NonDeC
1020+
L4: C_rad_out_H/NonDeO
1021+
L4: C_rad_out_H/NonDeS
1022+
L4: C_rad_out_H/OneDe
1023+
L3: C_rad_out_2H
11161024
L1: Ypri_rad_out
11171025
L2: Opri_rad
11181026
L2: Spri_rad
1119-
L2: Cdpri_rad_out
1120-
L3: Cdpri_rad_out_C
1121-
L3: Cdpri_rad_out_O
1122-
L3: Cdpri_rad_out_S
11231027
L2: Cdsinglepri_rad_out
11241028
L3: CdsinglepriH_rad_out
11251029
L3: CdsinglepriND_rad_out
11261030
L3: CdsinglepriDe_rad_out
11271031
L2: Cpri_rad_out_single
1128-
L3: Cpri_rad_out_2H
1129-
L3: Cpri_rad_out_1H
1130-
L4: Cpri_rad_out_H/NonDeC
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L4: Cpri_rad_out_H/NonDeO
1132-
L4: Cpri_rad_out_H/NonDeS
1133-
L4: Cpri_rad_out_H/OneDe
11341032
L3: Cpri_rad_out_noH
11351033
L4: Cpri_rad_out_NonDe
11361034
L5: Cpri_rad_out_Cs2
@@ -1141,6 +1039,12 @@
11411039
L5: Cpri_rad_out_OneDe/O
11421040
L5: Cpri_rad_out_OneDe/S
11431041
L4: Cpri_rad_out_TwoDe
1042+
L3: Cpri_rad_out_1H
1043+
L4: Cpri_rad_out_H/NonDeC
1044+
L4: Cpri_rad_out_H/NonDeO
1045+
L4: Cpri_rad_out_H/NonDeS
1046+
L4: Cpri_rad_out_H/OneDe
1047+
L3: Cpri_rad_out_2H
11441048
"""
11451049
)
11461050

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