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davidfarinajrdavidfarinajr
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added kinetics libraries for a variety of metals from cathub
1 parent c06a3b2 commit 8a38965

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‎input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt‎

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‎input/kinetics/libraries/Surface/cathub/Ag/reactions.py‎

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‎input/kinetics/libraries/Surface/cathub/Au/dictionary.txt‎

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HX
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1 X u0 p0 c0 {2,S}
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2 H u0 p0 c0 {1,S}
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NX
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1 N u0 p1 c0 {2,T}
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2 X u0 p0 c0 {1,T}
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X
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1 X u0 p0 c0
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NHX
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1 N u0 p1 c0 {2,D} {3,S}
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2 X u0 p0 c0 {1,D}
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3 H u0 p0 c0 {1,S}
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NH2X
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1 N u0 p1 c0 {2,S} {3,S} {4,S}
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2 X u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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NH3X
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1 N u0 p1 c0 {2,S} {3,S} {4,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 X u0 p0 c0
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N2
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1 N u0 p1 c0 {2,T}
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2 N u0 p1 c0 {1,T}
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H
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multiplicity 2
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1 H u1 p0 c0
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CHX
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1 C u0 p0 c0 {2,T} {3,S}
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2 X u0 p0 c0 {1,T}
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3 H u0 p0 c0 {1,S}
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CX
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1 C u0 p0 c0 {2,Q}
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2 X u0 p0 c0 {1,Q}
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CH2CH2X
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1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
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2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
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3 X u0 p0 c0 {1,S}
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4 X u0 p0 c0 {2,S}
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5 H u0 p0 c0 {1,S}
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6 H u0 p0 c0 {1,S}
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7 H u0 p0 c0 {2,S}
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8 H u0 p0 c0 {2,S}
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CCH3X
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 C u0 p0 c0 {1,S} {6,T}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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6 X u0 p0 c0 {2,T}
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CH2X
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1 C u0 p0 c0 {2,D} {3,S} {4,S}
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2 X u0 p0 c0 {1,D}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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CCHX
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1 C u0 p0 c0 {2,S} {3,D} {4,S}
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2 C u0 p0 c0 {1,S} {5,T}
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3 X u0 p0 c0 {1,D}
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4 H u0 p0 c0 {1,S}
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5 X u0 p0 c0 {2,T}
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OCHX
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1 C u0 p0 c0 {2,S} {3,D} {4,S}
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2 O u0 p2 c0 {1,S} {5,S}
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3 X u0 p0 c0 {1,D}
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4 H u0 p0 c0 {1,S}
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5 X u0 p0 c0 {2,S}
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OX
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1 O u0 p2 c0 {2,D}
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2 X u0 p0 c0 {1,D}
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CH3X
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 X u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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CCH2X
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 C u0 p0 c0 {1,S} {6,T}
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3 X u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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6 X u0 p0 c0 {2,T}
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CHCH2X
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 C u0 p0 c0 {1,S} {6,D} {7,S}
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3 X u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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6 X u0 p0 c0 {2,D}
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7 H u0 p0 c0 {2,S}
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CH2CH3X
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
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3 X u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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6 H u0 p0 c0 {2,S}
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7 H u0 p0 c0 {2,S}
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8 H u0 p0 c0 {2,S}
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CH3CH3
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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6 H u0 p0 c0 {2,S}
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7 H u0 p0 c0 {2,S}
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8 H u0 p0 c0 {2,S}
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CH3CH2CH3
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1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
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2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S}
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3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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6 H u0 p0 c0 {1,S}
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7 H u0 p0 c0 {2,S}
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8 H u0 p0 c0 {2,S}
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9 H u0 p0 c0 {3,S}
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10 H u0 p0 c0 {3,S}
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11 H u0 p0 c0 {3,S}
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CH4
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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CHCH3X
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 C u0 p0 c0 {1,S} {6,D} {7,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {1,S}
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6 X u0 p0 c0 {2,D}
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7 H u0 p0 c0 {2,S}
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COX
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1 C u0 p0 c0 {2,D} {3,D}
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2 X u0 p0 c0 {1,D}
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3 O u0 p2 c0 {1,D}
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CO2
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1 C u0 p0 c0 {2,D} {3,D}
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2 O u0 p2 c0 {1,D}
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3 O u0 p2 c0 {1,D}
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OHX
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1 O u0 p2 c0 {2,S} {3,S}
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2 X u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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NH3
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1 N u0 p1 c0 {2,S} {3,S} {4,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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NO
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multiplicity 2
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1 N u1 p1 c0 {2,D}
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2 O u0 p2 c0 {1,D}
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NOX
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1 N u0 p1 c0 {2,S} {3,D}
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2 X u0 p0 c0 {1,S}
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3 O u0 p2 c0 {1,D}
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CO
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1 C u0 p1 c-1 {2,T}
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2 O u0 p1 c+1 {1,T}
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H2O
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1 O u0 p2 c0 {2,S} {3,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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H2OX
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1 O u0 p2 c0 {2,S} {3,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 X u0 p0 c0
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CCX
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1 X u0 p0 c0 {2,T}
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2 C u0 p0 c0 {1,T} {3,S}
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3 C u0 p0 c0 {2,S} {4,T}
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4 X u0 p0 c0 {3,T}
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214+
H2
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1 H u0 p0 c0 {2,S}
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2 H u0 p0 c0 {1,S}
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CHCHX
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1 C u0 p0 c0 {2,S} {3,D} {5,S}
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2 C u0 p0 c0 {1,S} {4,D} {6,S}
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3 X u0 p0 c0 {1,D}
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4 X u0 p0 c0 {2,D}
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5 H u0 p0 c0 {1,S}
224+
6 H u0 p0 c0 {2,S}
225+

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