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Fixed typos to last commit
1 parent 00fa7f8 commit 4f6c19a

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Lines changed: 25 additions & 22 deletions

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input/thermo/groups/ring.py

Lines changed: 25 additions & 22 deletions
Original file line numberDiff line numberDiff line change
@@ -3242,27 +3242,30 @@
32423242
)
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32443244
entry(
3245-
+ index = 160,
3246-
+ label = "oxapane",
3247-
+ group =
3248-
+"""
3249-
+1 * C u0 {2,S} {7,S}
3250-
+2 C u0 {1,S} {3,S}
3251-
+3 C u0 {2,S} {4,S}
3252-
+4 C u0 {3,S} {5,S}
3253-
+5 C u0 {4,S} {6,S}
3254-
+6 C u0 {5,S} {7,S}
3255-
+7 Os u0 {1,S} {6,S}
3256-
+""",
3257-
+ thermo = ThermoData(
3258-
+ Tdata = ([300,400,500,600,800,1000,1500],'K'),
3259-
+ Cpdata = ([-6.10,-5.33,-3.85,-2.52,-0.92,0.26,5.83],'cal/(mol*K)')
3260-
+ H298 = (6.54,'kcal/mol'),
3261-
+ S298 = (17.14,'cal/(mol*K)'),
3262-
+ ),
3263-
+ shortDesc = u"""Calculation: Mixture of two twist chair formations""",
3264-
+ longDesc =
3265-
+u"""
3245+
index = 160,
3246+
label = "oxepane",
3247+
group =
3248+
"""
3249+
1 * C u0 {2,S} {7,S}
3250+
2 C u0 {1,S} {3,S}
3251+
3 C u0 {2,S} {4,S}
3252+
4 C u0 {3,S} {5,S}
3253+
5 C u0 {4,S} {6,S}
3254+
6 C u0 {5,S} {7,S}
3255+
7 Os u0 {1,S} {6,S}
3256+
""",
3257+
thermo = ThermoData(
3258+
Tdata = ([300,400,500,600,800,1000,1500],'K'),
3259+
Cpdata = ([-6.10,-5.33,-3.85,-2.52,-0.92,0.26,5.83],'cal/(mol*K)'),
3260+
H298 = (6.54,'kcal/mol'),
3261+
S298 = (17.14,'cal/(mol*K)'),
3262+
),
3263+
shortDesc = u"""Calculation: Mixture of two twist chair formations""",
3264+
longDesc =
3265+
u"""
3266+
3267+
""",
3268+
)
32663269

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entry(
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index = 59,
@@ -3796,7 +3799,7 @@
37963799
L3: 1,4-Cycloheptadiene
37973800
L3: 1,2,4,6-Cycloheptatetraene
37983801
L3: heptasulfur
3799-
L3: oxepane
3802+
L3: oxepane
38003803
L2: EightMember
38013804
L3: Cyclooctane
38023805
L3: cis-Cyclooctene

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