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JintaoWu98JintaoWu98
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phi05_3 and f! in 05_2
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‎input/kinetics/libraries/phi05_3/dictionary.txt‎

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HOCHO
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1 O u0 p2 c0 {2,S} {4,S}
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2 C u0 p0 c0 {1,S} {3,D} {5,S}
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3 O u0 p2 c0 {2,D}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {2,S}
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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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CO2
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1 O u0 p2 c0 {2,D}
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2 C u0 p0 c0 {1,D} {3,D}
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3 O u0 p2 c0 {2,D}
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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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OH
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multiplicity 2
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1 O u1 p2 c0 {2,S}
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2 H u0 p0 c0 {1,S}
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HOCO
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multiplicity 2
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1 O u0 p2 c0 {2,S} {4,S}
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2 C u1 p0 c0 {1,S} {3,D}
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3 O u0 p2 c0 {2,D}
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4 H u0 p0 c0 {1,S}
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OCHO
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multiplicity 2
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1 O u1 p2 c0 {2,S}
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2 C u0 p0 c0 {1,S} {3,D} {4,S}
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3 O u0 p2 c0 {2,D}
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4 H u0 p0 c0 {2,S}
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H
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multiplicity 2
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1 H u1 p0 c0
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DHC
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multiplicity 1
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1 O u0 p2 c0 {2,S} {4,S}
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2 C u0 p1 c0 {1,S} {3,S}
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3 O u0 p2 c0 {2,S} {5,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {3,S}
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HCO
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multiplicity 2
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1 C u1 p0 c0 {2,D} {3,S}
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2 O u0 p2 c0 {1,D}
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3 H u0 p0 c0 {1,S}
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O[CH]O
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multiplicity 2
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1 O u0 p2 c0 {2,S} {4,S}
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2 C u1 p0 c0 {1,S} {3,S} {5,S}
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3 O u0 p2 c0 {2,S} {6,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {3,S}
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[O]CO
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multiplicity 2
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1 O u1 p2 c0 {2,S}
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2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
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3 O u0 p2 c0 {2,S} {6,S}
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4 H u0 p0 c0 {2,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {3,S}
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CH2O
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1 C u0 p0 c0 {2,D} {3,S} {4,S}
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2 O u0 p2 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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O[C](O)O
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multiplicity 2
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1 O u0 p2 c0 {2,S} {5,S}
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2 C u1 p0 c0 {1,S} {3,S} {4,S}
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3 O u0 p2 c0 {2,S} {6,S}
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4 O u0 p2 c0 {2,S} {7,S}
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5 H u0 p0 c0 {1,S}
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6 H u0 p0 c0 {3,S}
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7 H u0 p0 c0 {4,S}
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[O]C(O)O
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multiplicity 2
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1 O u1 p2 c0 {2,S}
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2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
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3 O u0 p2 c0 {2,S} {6,S}
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4 O u0 p2 c0 {2,S} {7,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {3,S}
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7 H u0 p0 c0 {4,S}
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O[CH]OO
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multiplicity 2
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1 O u0 p2 c0 {2,S} {5,S}
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2 C u1 p0 c0 {1,S} {3,S} {6,S}
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3 O u0 p2 c0 {2,S} {4,S}
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4 O u0 p2 c0 {3,S} {7,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 {4,S}
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O=C(O)O
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1 O u0 p2 c0 {2,D}
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2 C u0 p0 c0 {1,D} {3,S} {4,S}
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3 O u0 p2 c0 {2,S} {5,S}
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4 O u0 p2 c0 {2,S} {6,S}
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5 H u0 p0 c0 {3,S}
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6 H u0 p0 c0 {4,S}

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