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indene polycyclic ring correction

Thermodynamic Analysis of Strain in Heteroatom Derivatives of Indene
Verevkin 2011

DOI: 10.1021/jp203650d
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commit 7c364d8b907d7fa79781bd72cf6263545aa9a825 1 parent 6a4aff8
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11 databases/RMG_database/thermo_groups/Polycyclic_Dictionary.txt
@@ -199,3 +199,14 @@ indane
7 C 0 {5,B} {9,B}
8 C 0 {6,B} {9,B}
9 C 0 {7,B} {8,B}
+
+indene
+1 C 0 {2,S} {4,S}
+2 C 0 {1,S} {3,B} {5,B}
+3 C 0 {2,B} {6,S} {7,B}
+4 C 0 {1,S} {6,D}
+5 C 0 {2,B} {8,B}
+6 C 0 {3,S} {4,D}
+7 C 0 {3,B} {9,B}
+8 C 0 {5,B} {9,B}
+9 C 0 {7,B} {8,B}
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3  databases/RMG_database/thermo_groups/Polycyclic_Library.txt
@@ -20,4 +20,5 @@
19 Bicyclo[2.2.0]hex-1(4)-ene 87 0 0 0 0 0 0 0 0 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio
20 bicyclo[2.1.0]pent-1(4)-ene 126 0 0 0 0 0 0 0 0 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio
21 Bicyclo[2.1.0]pent-2-ene 67.9 0 0 0 0 0 0 0 0 0 0 0 //Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental
-22 indane 5.54 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 //Verevkin (2011), experimental, S, Cp copied from cyclopentane
+22 indane 5.54 27.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 //Verevkin (2011), experimental, S, Cp copied from cyclopentane
+23 indene 2.1 25.8283738 -4.5 -3.942 -3.291 -2.759 -2.08 -1.628 -0.898 0 0 0 //Verevkin (2011), experimental, S, Cp copied from cyclopentane
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3  databases/RMG_database/thermo_groups/Polycyclic_Tree.txt
@@ -20,4 +20,5 @@ L0: PolycyclicRing
L1: Bicyclo[2.2.0]hex-1(4)-ene
L1: bicyclo[2.1.0]pent-1(4)-ene
L1: Bicyclo[2.1.0]pent-2-ene
- L1: indane
+ L1: indane
+ L1: indene
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