reblessed a file that got inadvertently changed.
This commit is contained in:
Harry Moffat
parent
97f1d00059
commit
b652f2fc4a
1 changed files with 160 additions and 160 deletions
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@ -38,10 +38,10 @@ species(name = "H2",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 2.92,
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diam = 2.92,
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well_depth = 38.00,
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well_depth = 38,
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polar = 0.79,
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polar = 0.79,
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rot_relax = 280.00),
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rot_relax = 280),
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note = "TPIS78"
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note = "TPIS78"
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)
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)
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@ -57,8 +57,8 @@ species(name = "H",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "atom",
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geom = "atom",
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diam = 2.05,
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diam = 2.05,
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well_depth = 145.00),
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well_depth = 145),
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note = "L 7/88"
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note = "L 7/88"
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)
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)
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@ -74,8 +74,8 @@ species(name = "O",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "atom",
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geom = "atom",
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diam = 2.75,
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diam = 2.75,
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well_depth = 80.00),
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well_depth = 80),
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note = "L 1/90"
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note = "L 1/90"
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)
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)
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@ -91,10 +91,10 @@ species(name = "O2",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 3.46,
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diam = 3.458,
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well_depth = 107.40,
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well_depth = 107.4,
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polar = 1.60,
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polar = 1.6,
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rot_relax = 3.80),
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rot_relax = 3.8),
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note = "TPIS89"
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note = "TPIS89"
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)
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)
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@ -110,8 +110,8 @@ species(name = "OH",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 2.75,
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diam = 2.75,
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well_depth = 80.00),
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well_depth = 80),
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note = "RUS 78"
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note = "RUS 78"
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)
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)
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@ -127,10 +127,10 @@ species(name = "H2O",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 2.60,
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diam = 2.605,
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well_depth = 572.40,
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well_depth = 572.4,
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dipole = 1.84,
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dipole = 1.844,
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rot_relax = 4.00),
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rot_relax = 4),
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note = "L 8/89"
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note = "L 8/89"
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)
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)
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@ -146,9 +146,9 @@ species(name = "HO2",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.46,
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diam = 3.458,
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well_depth = 107.40,
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well_depth = 107.4,
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rot_relax = 1.00),
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rot_relax = 1),
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note = "L 5/89"
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note = "L 5/89"
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)
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)
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@ -164,9 +164,9 @@ species(name = "H2O2",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.46,
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diam = 3.458,
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well_depth = 107.40,
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well_depth = 107.4,
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rot_relax = 3.80),
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rot_relax = 3.8),
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note = "L 7/88"
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note = "L 7/88"
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)
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)
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@ -182,8 +182,8 @@ species(name = "C",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "atom",
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geom = "atom",
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diam = 3.30,
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diam = 3.298,
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well_depth = 71.40),
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well_depth = 71.4),
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note = "L11/88"
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note = "L11/88"
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)
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)
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@ -199,8 +199,8 @@ species(name = "CH",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 2.75,
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diam = 2.75,
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well_depth = 80.00),
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well_depth = 80),
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note = "TPIS79"
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note = "TPIS79"
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)
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)
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@ -216,8 +216,8 @@ species(name = "CH2",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 3.80,
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diam = 3.8,
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well_depth = 144.00),
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well_depth = 144),
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note = "L S/93"
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note = "L S/93"
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)
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)
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@ -233,8 +233,8 @@ species(name = "CH2(S)",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 3.80,
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diam = 3.8,
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well_depth = 144.00),
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well_depth = 144),
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note = "L S/93"
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note = "L S/93"
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)
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)
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@ -250,8 +250,8 @@ species(name = "CH3",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 3.80,
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diam = 3.8,
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well_depth = 144.00),
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well_depth = 144),
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note = "L11/89"
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note = "L11/89"
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)
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)
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@ -267,10 +267,10 @@ species(name = "CH4",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.75,
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diam = 3.746,
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well_depth = 141.40,
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well_depth = 141.4,
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polar = 2.60,
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polar = 2.6,
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rot_relax = 13.00),
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rot_relax = 13),
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note = "L 8/88"
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note = "L 8/88"
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)
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)
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@ -286,10 +286,10 @@ species(name = "CO",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 3.65,
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diam = 3.65,
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well_depth = 98.10,
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well_depth = 98.1,
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polar = 1.95,
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polar = 1.95,
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rot_relax = 1.80),
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rot_relax = 1.8),
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note = "TPIS79"
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note = "TPIS79"
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)
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)
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@ -305,10 +305,10 @@ species(name = "CO2",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 3.76,
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diam = 3.763,
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well_depth = 244.00,
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well_depth = 244,
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polar = 2.65,
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polar = 2.65,
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rot_relax = 2.10),
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rot_relax = 2.1),
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note = "L 7/88"
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note = "L 7/88"
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)
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)
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@ -324,8 +324,8 @@ species(name = "HCO",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.59,
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diam = 3.59,
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well_depth = 498.00),
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well_depth = 498),
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note = "L12/89"
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note = "L12/89"
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)
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)
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@ -341,9 +341,9 @@ species(name = "CH2O",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.59,
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diam = 3.59,
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well_depth = 498.00,
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well_depth = 498,
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rot_relax = 2.00),
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rot_relax = 2),
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note = "L 8/88"
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note = "L 8/88"
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)
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)
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@ -359,10 +359,10 @@ species(name = "CH2OH",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.69,
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diam = 3.69,
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well_depth = 417.00,
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well_depth = 417,
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dipole = 1.70,
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dipole = 1.7,
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rot_relax = 2.00),
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rot_relax = 2),
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note = "GUNL93"
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note = "GUNL93"
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)
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)
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@ -378,10 +378,10 @@ species(name = "CH3O",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.69,
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diam = 3.69,
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well_depth = 417.00,
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well_depth = 417,
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dipole = 1.70,
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dipole = 1.7,
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rot_relax = 2.00),
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rot_relax = 2),
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note = "121686"
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note = "121686"
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)
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)
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@ -397,9 +397,9 @@ species(name = "CH3OH",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.63,
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diam = 3.626,
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well_depth = 481.80,
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well_depth = 481.8,
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rot_relax = 1.00),
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rot_relax = 1),
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note = "L 8/88"
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note = "L 8/88"
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)
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)
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@ -415,9 +415,9 @@ species(name = "C2H",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 4.10,
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diam = 4.1,
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well_depth = 209.00,
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well_depth = 209,
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rot_relax = 2.50),
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rot_relax = 2.5),
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note = "L 1/91"
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note = "L 1/91"
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)
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)
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@ -433,9 +433,9 @@ species(name = "C2H2",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 4.10,
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diam = 4.1,
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well_depth = 209.00,
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well_depth = 209,
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rot_relax = 2.50),
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rot_relax = 2.5),
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note = "L 1/91"
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note = "L 1/91"
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)
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)
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@ -451,9 +451,9 @@ species(name = "C2H3",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 4.10,
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diam = 4.1,
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well_depth = 209.00,
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well_depth = 209,
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rot_relax = 1.00),
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rot_relax = 1),
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note = "L 2/92"
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note = "L 2/92"
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)
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)
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@ -469,9 +469,9 @@ species(name = "C2H4",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.97,
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diam = 3.971,
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well_depth = 280.80,
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well_depth = 280.8,
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rot_relax = 1.50),
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rot_relax = 1.5),
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note = "L 1/91"
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note = "L 1/91"
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)
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)
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@ -487,9 +487,9 @@ species(name = "C2H5",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 4.30,
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diam = 4.302,
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well_depth = 252.30,
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well_depth = 252.3,
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rot_relax = 1.50),
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rot_relax = 1.5),
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note = "L12/92"
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note = "L12/92"
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)
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)
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@ -505,9 +505,9 @@ species(name = "C2H6",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 4.30,
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diam = 4.302,
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well_depth = 252.30,
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well_depth = 252.3,
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rot_relax = 1.50),
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rot_relax = 1.5),
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note = "L 8/88"
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note = "L 8/88"
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)
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)
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@ -523,9 +523,9 @@ species(name = "HCCO",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 2.50,
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diam = 2.5,
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well_depth = 150.00,
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well_depth = 150,
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rot_relax = 1.00),
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rot_relax = 1),
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note = "SRIC91"
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note = "SRIC91"
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)
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)
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@ -541,9 +541,9 @@ species(name = "CH2CO",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.97,
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diam = 3.97,
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well_depth = 436.00,
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well_depth = 436,
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rot_relax = 2.00),
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rot_relax = 2),
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note = "L 5/90"
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note = "L 5/90"
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)
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)
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@ -559,9 +559,9 @@ species(name = "HCCOH",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
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geom = "nonlinear",
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diam = 3.97,
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diam = 3.97,
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well_depth = 436.00,
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well_depth = 436,
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rot_relax = 2.00),
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rot_relax = 2),
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note = "SRI91"
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note = "SRI91"
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)
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)
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@ -577,8 +577,8 @@ species(name = "N",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "atom",
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geom = "atom",
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diam = 3.30,
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diam = 3.298,
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well_depth = 71.40),
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well_depth = 71.4),
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note = "L 6/88"
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note = "L 6/88"
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)
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)
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@ -594,9 +594,9 @@ species(name = "NH",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "linear",
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geom = "linear",
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diam = 2.65,
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diam = 2.65,
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well_depth = 80.00,
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well_depth = 80,
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rot_relax = 4.00),
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rot_relax = 4),
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note = "And94"
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note = "And94"
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)
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)
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@ -612,10 +612,10 @@ species(name = "NH2",
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),
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),
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transport = gas_transport(
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transport = gas_transport(
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geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 2.65,
|
diam = 2.65,
|
||||||
well_depth = 80.00,
|
well_depth = 80,
|
||||||
polar = 2.26,
|
polar = 2.26,
|
||||||
rot_relax = 4.00),
|
rot_relax = 4),
|
||||||
note = "And89"
|
note = "And89"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -631,10 +631,10 @@ species(name = "NH3",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 2.92,
|
diam = 2.92,
|
||||||
well_depth = 481.00,
|
well_depth = 481,
|
||||||
dipole = 1.47,
|
dipole = 1.47,
|
||||||
rot_relax = 10.00),
|
rot_relax = 10),
|
||||||
note = "J 6/77"
|
note = "J 6/77"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -650,9 +650,9 @@ species(name = "NNH",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 3.80,
|
diam = 3.798,
|
||||||
well_depth = 71.40,
|
well_depth = 71.4,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "T07/93"
|
note = "T07/93"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -668,10 +668,10 @@ species(name = "NO",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "linear",
|
geom = "linear",
|
||||||
diam = 3.62,
|
diam = 3.621,
|
||||||
well_depth = 97.53,
|
well_depth = 97.53,
|
||||||
polar = 1.76,
|
polar = 1.76,
|
||||||
rot_relax = 4.00),
|
rot_relax = 4),
|
||||||
note = "RUS 78"
|
note = "RUS 78"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -687,9 +687,9 @@ species(name = "NO2",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 3.50,
|
diam = 3.5,
|
||||||
well_depth = 200.00,
|
well_depth = 200,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "L 7/88"
|
note = "L 7/88"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -705,9 +705,9 @@ species(name = "N2O",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "linear",
|
geom = "linear",
|
||||||
diam = 3.83,
|
diam = 3.828,
|
||||||
well_depth = 232.40,
|
well_depth = 232.4,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "L 7/88"
|
note = "L 7/88"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -723,9 +723,9 @@ species(name = "HNO",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 3.49,
|
diam = 3.492,
|
||||||
well_depth = 116.70,
|
well_depth = 116.7,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "And93"
|
note = "And93"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -741,9 +741,9 @@ species(name = "CN",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "linear",
|
geom = "linear",
|
||||||
diam = 3.86,
|
diam = 3.856,
|
||||||
well_depth = 75.00,
|
well_depth = 75,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "HBH92"
|
note = "HBH92"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -759,9 +759,9 @@ species(name = "HCN",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "linear",
|
geom = "linear",
|
||||||
diam = 3.63,
|
diam = 3.63,
|
||||||
well_depth = 569.00,
|
well_depth = 569,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "GRI/98"
|
note = "GRI/98"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -777,9 +777,9 @@ species(name = "H2CN",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "linear",
|
geom = "linear",
|
||||||
diam = 3.63,
|
diam = 3.63,
|
||||||
well_depth = 569.00,
|
well_depth = 569,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "41687"
|
note = "41687"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -795,9 +795,9 @@ species(name = "HCNN",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 2.50,
|
diam = 2.5,
|
||||||
well_depth = 150.00,
|
well_depth = 150,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "SRI/94"
|
note = "SRI/94"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -813,9 +813,9 @@ species(name = "HCNO",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 3.83,
|
diam = 3.828,
|
||||||
well_depth = 232.40,
|
well_depth = 232.4,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "BDEA94"
|
note = "BDEA94"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -831,9 +831,9 @@ species(name = "HOCN",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 3.83,
|
diam = 3.828,
|
||||||
well_depth = 232.40,
|
well_depth = 232.4,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "BDEA94"
|
note = "BDEA94"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -849,9 +849,9 @@ species(name = "HNCO",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 3.83,
|
diam = 3.828,
|
||||||
well_depth = 232.40,
|
well_depth = 232.4,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "BDEA94"
|
note = "BDEA94"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -867,9 +867,9 @@ species(name = "NCO",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "linear",
|
geom = "linear",
|
||||||
diam = 3.83,
|
diam = 3.828,
|
||||||
well_depth = 232.40,
|
well_depth = 232.4,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "EA 93"
|
note = "EA 93"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -885,10 +885,10 @@ species(name = "N2",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "linear",
|
geom = "linear",
|
||||||
diam = 3.62,
|
diam = 3.621,
|
||||||
well_depth = 97.53,
|
well_depth = 97.53,
|
||||||
polar = 1.76,
|
polar = 1.76,
|
||||||
rot_relax = 4.00),
|
rot_relax = 4),
|
||||||
note = "121286"
|
note = "121286"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -904,8 +904,8 @@ species(name = "AR",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "atom",
|
geom = "atom",
|
||||||
diam = 3.33,
|
diam = 3.33,
|
||||||
well_depth = 136.50),
|
well_depth = 136.5),
|
||||||
note = "120186"
|
note = "120186"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -921,9 +921,9 @@ species(name = "C3H7",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 4.98,
|
diam = 4.982,
|
||||||
well_depth = 266.80,
|
well_depth = 266.8,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "L 9/84"
|
note = "L 9/84"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -939,9 +939,9 @@ species(name = "C3H8",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 4.98,
|
diam = 4.982,
|
||||||
well_depth = 266.80,
|
well_depth = 266.8,
|
||||||
rot_relax = 1.00),
|
rot_relax = 1),
|
||||||
note = "L 4/85"
|
note = "L 4/85"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -957,9 +957,9 @@ species(name = "CH2CHO",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 3.97,
|
diam = 3.97,
|
||||||
well_depth = 436.00,
|
well_depth = 436,
|
||||||
rot_relax = 2.00),
|
rot_relax = 2),
|
||||||
note = "SAND86"
|
note = "SAND86"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
@ -975,9 +975,9 @@ species(name = "CH3CHO",
|
||||||
),
|
),
|
||||||
transport = gas_transport(
|
transport = gas_transport(
|
||||||
geom = "nonlinear",
|
geom = "nonlinear",
|
||||||
diam = 3.97,
|
diam = 3.97,
|
||||||
well_depth = 436.00,
|
well_depth = 436,
|
||||||
rot_relax = 2.00),
|
rot_relax = 2),
|
||||||
note = "L 8/88"
|
note = "L 8/88"
|
||||||
)
|
)
|
||||||
|
|
||||||
|
|
|
||||||
Loading…
Add table
Reference in a new issue