From 1665ea3217ee85688842042fa2cde3e90699271a Mon Sep 17 00:00:00 2001 From: Dave Goodwin Date: Thu, 18 Sep 2003 21:16:42 +0000 Subject: [PATCH] *** empty log message *** --- Cantera/clib/src/ctonedim.cpp | 10 + Cantera/clib/src/ctonedim.h | 2 + Cantera/matlab/Makefile.in | 4 + Cantera/python/Cantera/OneD/onedim.py | 5 +- Cantera/python/setup.py.in | 2 +- Cantera/python/src/ctonedim_methods.cpp | 15 + Cantera/python/src/methods.h | 1 + Cantera/src/ChemEquil.cpp | 4 +- Cantera/src/ImplicitSurfChem.h | 2 +- Cantera/src/Makefile.in | 6 +- Cantera/src/oneD/Domain1D.h | 1 + Cantera/src/oneD/Inlet1D.h | 30 + Cantera/src/oneD/MultiJac.cpp | 4 + Cantera/src/oneD/MultiNewton.cpp | 20 +- Cantera/src/oneD/Sim1D.h | 6 + Cantera/src/oneD/boundaries1D.cpp | 57 + configure | 2 +- data/inputs/air.cti | 2 +- test_problems/cxx_ex/gri30.xml | 2218 ++++++++++++----------- test_problems/cxx_ex/silane.xml | 147 +- 20 files changed, 1398 insertions(+), 1140 deletions(-) diff --git a/Cantera/clib/src/ctonedim.cpp b/Cantera/clib/src/ctonedim.cpp index 781fce6ba..742365a85 100644 --- a/Cantera/clib/src/ctonedim.cpp +++ b/Cantera/clib/src/ctonedim.cpp @@ -308,6 +308,16 @@ extern "C" { catch (CanteraError) { return -1; } } + int DLL_EXPORT inlet_setSpreadRate(int i, double v) { + try { + Inlet1D* inlt = (Inlet1D*)_bdry(i); + inlt->setSpreadRate(v); + return 0; + } + + catch (CanteraError) { return -1; } + } + //------------------ stagnation flow domains -------------------- int DLL_EXPORT stflow_new(int iph, int ikin, int itr) { diff --git a/Cantera/clib/src/ctonedim.h b/Cantera/clib/src/ctonedim.h index 4cfd42747..d16073bb7 100644 --- a/Cantera/clib/src/ctonedim.h +++ b/Cantera/clib/src/ctonedim.h @@ -42,6 +42,8 @@ extern "C" { int DLL_IMPORT surf_new(); int DLL_IMPORT reactingsurf_new(); + int DLL_IMPORT inlet_setSpreadRate(int i, double v); + int DLL_IMPORT stflow_new(int iph, int ikin, int itr); int DLL_IMPORT stflow_setPressure(int i, double p); int DLL_IMPORT stflow_setFixedTempProfile(int i, int n, double* pos, diff --git a/Cantera/matlab/Makefile.in b/Cantera/matlab/Makefile.in index 98f404b2f..67dc84aef 100644 --- a/Cantera/matlab/Makefile.in +++ b/Cantera/matlab/Makefile.in @@ -24,9 +24,13 @@ SRCS = cantera/private/ctmethods.cpp \ cantera/private/surfmethods.cpp CANTERA_LIBDIR=@buildlib@ +ifeq ($(os_is_win),0) LIB_DEPS = $(CANTERA_LIBDIR)/libcantera.a $(CANTERA_LIBDIR)/libzeroD.a \ $(CANTERA_LIBDIR)/liboneD.a $(CANTERA_LIBDIR)/libconverters.a \ $(CANTERA_LIBDIR)/libtransport.a +else +LIB_DEPS = +endif os_is_win=@OS_IS_WIN@ diff --git a/Cantera/python/Cantera/OneD/onedim.py b/Cantera/python/Cantera/OneD/onedim.py index c51b92861..70eaf9c8f 100644 --- a/Cantera/python/Cantera/OneD/onedim.py +++ b/Cantera/python/Cantera/OneD/onedim.py @@ -237,7 +237,10 @@ class Inlet(Bdry1D): self._hndl = _cantera.inlet_new() if id: self.setID(id) - + def setSpreadRate(self, V0 = 0.0): + _cantera.inlet_setSpreadRate(self._hndl, V0) + + class Outlet(Bdry1D): def __init__(self, id = 'outlet'): Bdry1D.__init__(self) diff --git a/Cantera/python/setup.py.in b/Cantera/python/setup.py.in index 2c74df97a..2d6f30fa9 100644 --- a/Cantera/python/setup.py.in +++ b/Cantera/python/setup.py.in @@ -12,7 +12,7 @@ platform = sys.platform if platform == "win32": libs = ["cantera14"] else: - libs = ["ct14", "zeroD","oneD","converters", "transport", + libs = ["clib", "zeroD","oneD","converters", "transport", "cantera","recipes","ctlapack", "ctblas", "ctmath", "cvode", "stdc++", "g2c", "m"] diff --git a/Cantera/python/src/ctonedim_methods.cpp b/Cantera/python/src/ctonedim_methods.cpp index 83bbe5eed..d3ad2eac5 100644 --- a/Cantera/python/src/ctonedim_methods.cpp +++ b/Cantera/python/src/ctonedim_methods.cpp @@ -261,6 +261,21 @@ py_domain_setDesc(PyObject *self, PyObject *args) } +static PyObject * +py_inlet_setSpreadRate(PyObject *self, PyObject *args) +{ + int _val; + int i; + double v; + if (!PyArg_ParseTuple(args, "id:inlet_setSpreadRate", &i, &v)) + return NULL; + + _val = inlet_setSpreadRate(i,v); + if (int(_val) == -1) return reportCanteraError(); + return Py_BuildValue("i",_val); +} + + static PyObject * py_domain_grid(PyObject *self, PyObject *args) { diff --git a/Cantera/python/src/methods.h b/Cantera/python/src/methods.h index 3548a013a..ce7560f21 100644 --- a/Cantera/python/src/methods.h +++ b/Cantera/python/src/methods.h @@ -149,6 +149,7 @@ static PyMethodDef ct_methods[] = { {"bdry_temperature", py_bdry_temperature, METH_VARARGS}, {"bdry_massFraction", py_bdry_massFraction, METH_VARARGS}, {"bdry_mdot", py_bdry_mdot, METH_VARARGS}, + {"inlet_setSpreadRate", py_inlet_setSpreadRate, METH_VARARGS}, {"reactingsurf_setkineticsmgr", py_reactingsurf_setkineticsmgr, METH_VARARGS}, {"reactingsurf_enableCoverageEqs", py_reactingsurf_enableCoverageEqs, METH_VARARGS}, {"inlet_new", py_inlet_new, METH_VARARGS}, diff --git a/Cantera/src/ChemEquil.cpp b/Cantera/src/ChemEquil.cpp index eccc574a4..15d97ea3d 100755 --- a/Cantera/src/ChemEquil.cpp +++ b/Cantera/src/ChemEquil.cpp @@ -477,8 +477,8 @@ namespace Cantera { for (int ii = 0; ii < m_mm; ii++) x[ii] = -100.0; //try { estimateElementPotentials(s, x); - //} - //catch (CanteraError) { ; } + // } + //catch (CanteraError) { writelog("estimateElementPotentials failed, but continuing anyway,...\n"); } x[m_mm] = log(m_phase->temperature()); diff --git a/Cantera/src/ImplicitSurfChem.h b/Cantera/src/ImplicitSurfChem.h index 085fc987a..224609371 100755 --- a/Cantera/src/ImplicitSurfChem.h +++ b/Cantera/src/ImplicitSurfChem.h @@ -63,7 +63,7 @@ namespace Cantera { * first. */ void integrate(doublereal t0, doublereal t1) { - m_integ->reinitialize(t0, *this); + m_integ->initialize(t0, *this); m_integ->setMaxStep(t1 - t0); m_integ->integrate(t1); updateState(m_integ->solution()); diff --git a/Cantera/src/Makefile.in b/Cantera/src/Makefile.in index 3871e3027..ee96d2dd9 100755 --- a/Cantera/src/Makefile.in +++ b/Cantera/src/Makefile.in @@ -99,11 +99,13 @@ DEPENDS = $(EVERYTHING:.o=.d) @CXX@ -c $< $(CXX_FLAGS) #$(CXX_INCLUDES) -misc.o: misc.cpp ../../Makefile +# these depend on Makefile to insure that they get rebuilt whenever +# 'configure' has been run since they were last compiled +misc.o: misc.cpp Makefile echo '#define CANTERA_ROOT "@prefix@/cantera"' > ctdir.h @CXX@ -c misc.cpp $(CXX_FLAGS) -ct2ctml.o: ct2ctml.cpp ../../Makefile +ct2ctml.o: ct2ctml.cpp Makefile echo '#define PYTHON_EXE "@PYTHON_CMD@"' > pypath.h @CXX@ -c ct2ctml.cpp $(CXX_FLAGS) diff --git a/Cantera/src/oneD/Domain1D.h b/Cantera/src/oneD/Domain1D.h index 8c9f2526a..191a39ee4 100644 --- a/Cantera/src/oneD/Domain1D.h +++ b/Cantera/src/oneD/Domain1D.h @@ -27,6 +27,7 @@ namespace Cantera { const int cInletType = 104; const int cSymmType = 105; const int cOutletType = 106; + const int cEmptyType = 107; class MultiJac; class OneDim; diff --git a/Cantera/src/oneD/Inlet1D.h b/Cantera/src/oneD/Inlet1D.h index d24a32bbd..06e39e3f6 100644 --- a/Cantera/src/oneD/Inlet1D.h +++ b/Cantera/src/oneD/Inlet1D.h @@ -192,6 +192,36 @@ namespace Cantera { }; + /** + * A terminator that does nothing. + */ + class Empty1D : public Domain1D { + + public: + + Empty1D() : Domain1D() { + m_type = cEmptyType; + } + virtual ~Empty1D(){} + + virtual string componentName(int n) const; + + virtual void init(); + + virtual void eval(int jg, doublereal* xg, doublereal* rg, + integer* diagg, doublereal rdt); + + virtual void save(XML_Node& o, doublereal* soln); + virtual void restore(XML_Node& dom, doublereal* soln); + virtual void _finalize(const doublereal* x) {} + virtual void _getInitialSoln(doublereal* x) { + x[0] = 0.0; + } + + protected: + + }; + /** * A symmetry plane. The axial velocity u = 0, and all other * components have zero axial gradients. diff --git a/Cantera/src/oneD/MultiJac.cpp b/Cantera/src/oneD/MultiJac.cpp index f23b483fa..07faecfd1 100644 --- a/Cantera/src/oneD/MultiJac.cpp +++ b/Cantera/src/oneD/MultiJac.cpp @@ -93,6 +93,10 @@ namespace Cantera { for (m = 0; m < mv; m++) { value(m+iloc,ipt) = (m_r1[m+iloc] - resid0[m+iloc])*rdx; + //if (m == 15) { + // cout << "perturbed " << n << " " << value(m+iloc,ipt) << " " << m_r1[m+iloc] + // << " " << resid0[m+iloc] << " " << rdx << endl; + //} } } } diff --git a/Cantera/src/oneD/MultiNewton.cpp b/Cantera/src/oneD/MultiNewton.cpp index 4a936f445..27b521550 100644 --- a/Cantera/src/oneD/MultiNewton.cpp +++ b/Cantera/src/oneD/MultiNewton.cpp @@ -117,9 +117,19 @@ namespace Cantera { int n, iok; int sz = r.size(); r.eval(-1, x, step); +#undef DEBUG_STEP +#ifdef DEBUG_STEP + vector_fp ssave(sz, 0.0); + for (n = 0; n < sz; n++) { + step[n] = -step[n]; + ssave[n] = step[n]; + } +#else for (n = 0; n < sz; n++) { step[n] = -step[n]; } +#endif + try { iok = jac.solve(sz, step, step); if (iok > 0) { @@ -144,7 +154,7 @@ namespace Cantera { catch (CanteraError) { showErrors(cout); } -#undef DEBUG_STEP + #ifdef DEBUG_STEP bool ok = false; Domain1D* d; @@ -153,16 +163,12 @@ namespace Cantera { d = r.pointDomain(n); int nvd = d->nComponents(); int pt = (n - d->loc())/nvd; - cout << pt << " " << + cout << "step: " << pt << " " << r.pointDomain(n)->componentName(n - d->loc() - nvd*pt) - << " " << x[n] << " " << step[n] << endl; + << " " << x[n] << " " << ssave[n] << " " << step[n] << endl; } - //if (!ok) throw "not ok"; } #endif - //throw CanteraError("step","step error"); - // } - } diff --git a/Cantera/src/oneD/Sim1D.h b/Cantera/src/oneD/Sim1D.h index cc64648a5..e9047ae8f 100644 --- a/Cantera/src/oneD/Sim1D.h +++ b/Cantera/src/oneD/Sim1D.h @@ -72,6 +72,8 @@ namespace Cantera { void showSolution(ostream& s); void showSolution(); + const doublereal* solution() { return m_x.begin(); } + void setTimeStep(doublereal stepsize, int n, integer* tsteps); //void setMaxTimeStep(doublereal tmax) { m_maxtimestep = tmax; } @@ -92,6 +94,10 @@ namespace Cantera { void restore(string fname, string id); void getInitialSoln(); + void setSolution(const doublereal* soln) { + copy(soln, soln + m_x.size(), m_x.begin()); + } + protected: vector_fp m_x; // the solution vector diff --git a/Cantera/src/oneD/boundaries1D.cpp b/Cantera/src/oneD/boundaries1D.cpp index 03ff402a2..7f6a314b8 100644 --- a/Cantera/src/oneD/boundaries1D.cpp +++ b/Cantera/src/oneD/boundaries1D.cpp @@ -239,6 +239,63 @@ namespace Cantera { } + + + //-------------------------------------------------- + // Empty1D + //-------------------------------------------------- + + string Empty1D::componentName(int n) const { + switch (n) { + case 0: return "dummy"; break; + default: return ""; + } + } + + void Empty1D:: + init() { //_init(1); + // set bounds (T) + const doublereal lower = -1.0; + const doublereal upper = 1.0; + setBounds(1, &lower, 1, &upper); + + // set tolerances + const doublereal rtol = 1e-4; + const doublereal atol = 1.e-4; + setTolerances(1, &rtol, 1, &atol); + } + + void Empty1D:: + eval(int jg, doublereal* xg, doublereal* rg, + integer* diagg, doublereal rdt) { + if (jg >= 0 && (jg < firstPoint() - 2 || jg > lastPoint() + 2)) return; + + // start of local part of global arrays + doublereal* x = xg + loc(); + doublereal* r = rg + loc(); + integer* diag = diagg + loc(); + integer *db; + + r[0] = x[0]; + diag[0] = 0; + } + + void Empty1D:: + save(XML_Node& o, doublereal* soln) { + XML_Node& symm = o.addChild("domain"); + symm.addAttribute("id",id()); + symm.addAttribute("points",1); + symm.addAttribute("type","empty"); + symm.addAttribute("components",nComponents()); + } + + void Empty1D:: + restore(XML_Node& dom, doublereal* soln) { + resize(1,1); + } + + + //-------------------------------------------------- // Symm1D //-------------------------------------------------- diff --git a/configure b/configure index 53e943a76..46d9b32c8 100755 --- a/configure +++ b/configure @@ -210,7 +210,7 @@ F90_EXT=${F90_EXT:=f90} #EXE_EXT= -CT_SHARED_LIB=${CT_SHARED_LIB:=ct14} +CT_SHARED_LIB=${CT_SHARED_LIB:=clib} #----------------------------------------------------------------------- diff --git a/data/inputs/air.cti b/data/inputs/air.cti index dd9166759..d791336d0 100644 --- a/data/inputs/air.cti +++ b/data/inputs/air.cti @@ -13,7 +13,7 @@ ideal_gas(name = "air", reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, - pressure = OneAtm) ) + pressure = OneAtm, mole_fractions = 'O2:0.21, N2:0.78, AR:0.01') ) diff --git a/test_problems/cxx_ex/gri30.xml b/test_problems/cxx_ex/gri30.xml index 4465bfd0a..46ae9321c 100644 --- a/test_problems/cxx_ex/gri30.xml +++ b/test_problems/cxx_ex/gri30.xml @@ -1,6 +1,7 @@ + - + O H C N Ar @@ -11,17 +12,62 @@ HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 C3H8 CH2CHO CH3CHO + + 300.0 + 101325.0 + - + - + + + O H C N Ar + + H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO + + + 300.0 + 101325.0 + + + + + + + + + O H C N Ar + + H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO + + + 300.0 + 101325.0 + + + + + + + - + H:2 + TPIS78 @@ -44,9 +90,10 @@ - + H:1 + L 7/88 @@ -69,9 +116,10 @@ - + O:1 + L 1/90 @@ -94,9 +142,10 @@ - + O:2 + TPIS89 @@ -119,9 +168,10 @@ - + H:1 O:1 + RUS 78 @@ -144,9 +194,10 @@ - + H:2 O:1 + L 8/89 @@ -169,9 +220,10 @@ - + H:1 O:2 + L 5/89 @@ -194,9 +246,10 @@ - + H:2 O:2 + L 7/88 @@ -219,9 +272,10 @@ - + C:1 + L11/88 @@ -244,9 +298,10 @@ - + H:1 C:1 + TPIS79 @@ -269,9 +324,10 @@ - + H:2 C:1 + L S/93 @@ -294,9 +350,10 @@ - + H:2 C:1 + L S/93 @@ -319,9 +376,10 @@ - + H:3 C:1 + L11/89 @@ -344,9 +402,10 @@ - + H:4 C:1 + L 8/88 @@ -369,9 +428,10 @@ - + C:1 O:1 + TPIS79 @@ -394,9 +454,10 @@ - + C:1 O:2 + L 7/88 @@ -419,9 +480,10 @@ - + H:1 C:1 O:1 + L12/89 @@ -444,9 +506,10 @@ - + H:2 C:1 O:1 + L 8/88 @@ -469,9 +532,10 @@ - + H:3 C:1 O:1 + GUNL93 @@ -494,9 +558,10 @@ - + H:3 C:1 O:1 + 121686 @@ -519,9 +584,10 @@ - + H:4 C:1 O:1 + L 8/88 @@ -544,9 +610,10 @@ - + H:1 C:2 + L 1/91 @@ -569,9 +636,10 @@ - + H:2 C:2 + L 1/91 @@ -594,9 +662,10 @@ - + H:3 C:2 + L 2/92 @@ -619,9 +688,10 @@ - + H:4 C:2 + L 1/91 @@ -644,9 +714,10 @@ - + H:5 C:2 + L12/92 @@ -669,9 +740,10 @@ - + H:6 C:2 + L 8/88 @@ -694,9 +766,10 @@ - + H:1 C:2 O:1 + SRIC91 @@ -719,9 +792,10 @@ - + H:2 C:2 O:1 + L 5/90 @@ -744,9 +818,10 @@ - + H:2 C:2 O:1 + SRI91 @@ -769,9 +844,10 @@ - + N:1 + L 6/88 @@ -794,9 +870,10 @@ - + H:1 N:1 + And94 @@ -819,9 +896,10 @@ - + H:2 N:1 + And89 @@ -844,9 +922,10 @@ - + H:3 N:1 + J 6/77 @@ -869,9 +948,10 @@ - + H:1 N:2 + T07/93 @@ -894,9 +974,10 @@ - + O:1 N:1 + RUS 78 @@ -919,9 +1000,10 @@ - + O:2 N:1 + L 7/88 @@ -944,9 +1026,10 @@ - + O:1 N:2 + L 7/88 @@ -969,9 +1052,10 @@ - + H:1 O:1 N:1 + And93 @@ -994,9 +1078,10 @@ - + C:1 N:1 + HBH92 @@ -1019,9 +1104,10 @@ - + H:1 C:1 N:1 + GRI/98 @@ -1044,9 +1130,10 @@ - + H:2 C:1 N:1 + 41687 @@ -1069,9 +1156,10 @@ - + H:1 C:1 N:2 + SRI/94 @@ -1094,9 +1182,10 @@ - + H:1 C:1 O:1 N:1 + BDEA94 @@ -1119,9 +1208,10 @@ - + H:1 C:1 O:1 N:1 + BDEA94 @@ -1144,9 +1234,10 @@ - + H:1 C:1 O:1 N:1 + BDEA94 @@ -1169,9 +1260,10 @@ - + C:1 O:1 N:1 + EA 93 @@ -1194,9 +1286,10 @@ - + N:2 + 121286 @@ -1219,9 +1312,10 @@ - + Ar:1 + 120186 @@ -1244,9 +1338,10 @@ - + H:7 C:3 + L 9/84 @@ -1269,9 +1364,10 @@ - + H:8 C:3 + L 4/85 @@ -1294,9 +1390,10 @@ - + H:3 C:2 O:1 + SAND86 @@ -1319,9 +1416,10 @@ - + H:4 C:2 O:1 + L 8/88 @@ -1346,12 +1444,12 @@ - - + + 2 O + M [=] O2 + M - 1.200000E+17 + 1.200000E+11 -1 0.000000 @@ -1361,12 +1459,12 @@ O2:1 - - + + O + H + M [=] OH + M - 5.000000E+17 + 5.000000E+11 -1 0.000000 @@ -1376,12 +1474,12 @@ OH:1 - - + + O + H2 [=] H + OH - 3.870000E+04 + 3.870000E+01 2.7000000000000002 6260.000000 @@ -1390,12 +1488,12 @@ H:1 OH:1 - - + + O + HO2 [=] OH + O2 - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -1404,12 +1502,12 @@ O2:1 OH:1 - - + + O + H2O2 [=] OH + HO2 - 9.630000E+06 + 9.630000E+03 2 4000.000000 @@ -1418,12 +1516,12 @@ HO2:1 OH:1 - - + + O + CH [=] H + CO - 5.700000E+13 + 5.700000E+10 0 0.000000 @@ -1432,12 +1530,12 @@ H:1 CO:1 - - + + O + CH2 [=] H + HCO - 8.000000E+13 + 8.000000E+10 0 0.000000 @@ -1446,12 +1544,12 @@ H:1 HCO:1 - - + + O + CH2(S) [=] H2 + CO - 1.500000E+13 + 1.500000E+10 0 0.000000 @@ -1460,12 +1558,12 @@ H2:1 CO:1 - - + + O + CH2(S) [=] H + HCO - 1.500000E+13 + 1.500000E+10 0 0.000000 @@ -1474,12 +1572,12 @@ H:1 HCO:1 - - + + O + CH3 [=] H + CH2O - 5.060000E+13 + 5.060000E+10 0 0.000000 @@ -1488,12 +1586,12 @@ CH2O:1 H:1 - - + + O + CH4 [=] OH + CH3 - 1.020000E+09 + 1.020000E+06 1.5 8600.000000 @@ -1502,17 +1600,17 @@ CH3:1 OH:1 - - + + O + CO (+ M) [=] CO2 (+ M) - 1.800000E+10 + 1.800000E+07 0 2385.000000 - 6.020000E+14 + 6.020000E+08 0 3000.000000 @@ -1523,12 +1621,12 @@ CO2:1 - - + + O + HCO [=] OH + CO - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -1537,12 +1635,12 @@ CO:1 OH:1 - - + + O + HCO [=] H + CO2 - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -1551,12 +1649,12 @@ H:1 CO2:1 - - + + O + CH2O [=] OH + HCO - 3.900000E+13 + 3.900000E+10 0 3540.000000 @@ -1565,12 +1663,12 @@ HCO:1 OH:1 - - + + O + CH2OH [=] OH + CH2O - 1.000000E+13 + 1.000000E+10 0 0.000000 @@ -1579,12 +1677,12 @@ CH2O:1 OH:1 - - + + O + CH3O [=] OH + CH2O - 1.000000E+13 + 1.000000E+10 0 0.000000 @@ -1593,12 +1691,12 @@ CH2O:1 OH:1 - - + + O + CH3OH [=] OH + CH2OH - 3.880000E+05 + 3.880000E+02 2.5 3100.000000 @@ -1607,12 +1705,12 @@ CH2OH:1 OH:1 - - + + O + CH3OH [=] OH + CH3O - 1.300000E+05 + 1.300000E+02 2.5 5000.000000 @@ -1621,12 +1719,12 @@ CH3O:1 OH:1 - - + + O + C2H [=] CH + CO - 5.000000E+13 + 5.000000E+10 0 0.000000 @@ -1635,12 +1733,12 @@ CH:1 CO:1 - - + + O + C2H2 [=] H + HCCO - 1.350000E+07 + 1.350000E+04 2 1900.000000 @@ -1649,12 +1747,12 @@ H:1 HCCO:1 - - + + O + C2H2 [=] OH + C2H - 4.600000E+19 + 4.600000E+16 -1.4099999999999999 28950.000000 @@ -1663,12 +1761,12 @@ C2H:1 OH:1 - - + + O + C2H2 [=] CO + CH2 - 6.940000E+06 + 6.940000E+03 2 1900.000000 @@ -1677,12 +1775,12 @@ CH2:1 CO:1 - - + + O + C2H3 [=] H + CH2CO - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -1691,12 +1789,12 @@ H:1 CH2CO:1 - - + + O + C2H4 [=] CH3 + HCO - 1.250000E+07 + 1.250000E+04 1.8300000000000001 220.000000 @@ -1705,12 +1803,12 @@ CH3:1 HCO:1 - - + + O + C2H5 [=] CH3 + CH2O - 2.240000E+13 + 2.240000E+10 0 0.000000 @@ -1719,12 +1817,12 @@ CH2O:1 CH3:1 - - + + O + C2H6 [=] OH + C2H5 - 8.980000E+07 + 8.980000E+04 1.9199999999999999 5690.000000 @@ -1733,12 +1831,12 @@ C2H5:1 OH:1 - - + + O + HCCO [=] H + 2 CO - 1.000000E+14 + 1.000000E+11 0 0.000000 @@ -1747,12 +1845,12 @@ H:1 CO:2 - - + + O + CH2CO [=] OH + HCCO - 1.000000E+13 + 1.000000E+10 0 8000.000000 @@ -1761,12 +1859,12 @@ HCCO:1 OH:1 - - + + O + CH2CO [=] CH2 + CO2 - 1.750000E+12 + 1.750000E+09 0 1350.000000 @@ -1775,12 +1873,12 @@ CH2:1 CO2:1 - - + + O2 + CO [=] O + CO2 - 2.500000E+12 + 2.500000E+09 0 47800.000000 @@ -1789,12 +1887,12 @@ CO2:1 O:1 - - + + O2 + CH2O [=] HO2 + HCO - 1.000000E+14 + 1.000000E+11 0 40000.000000 @@ -1803,12 +1901,12 @@ HO2:1 HCO:1 - - + + H + O2 + M [=] HO2 + M - 2.800000E+18 + 2.800000E+12 -0.85999999999999999 0.000000 @@ -1818,12 +1916,12 @@ HO2:1 - - + + H + 2 O2 [=] HO2 + O2 - 2.080000E+19 + 2.080000E+13 -1.24 0.000000 @@ -1832,12 +1930,12 @@ HO2:1 O2:1 - - + + H + O2 + H2O [=] HO2 + H2O - 1.126000E+19 + 1.126000E+13 -0.76000000000000001 0.000000 @@ -1846,12 +1944,12 @@ H2O:1 HO2:1 - - + + H + O2 + N2 [=] HO2 + N2 - 2.600000E+19 + 2.600000E+13 -1.24 0.000000 @@ -1860,12 +1958,12 @@ N2:1 HO2:1 - - + + H + O2 + AR [=] HO2 + AR - 7.000000E+17 + 7.000000E+11 -0.80000000000000004 0.000000 @@ -1874,12 +1972,12 @@ AR:1 HO2:1 - - + + H + O2 [=] O + OH - 2.650000E+16 + 2.650000E+13 -0.67069999999999996 17041.000000 @@ -1888,12 +1986,12 @@ O:1 OH:1 - - + + 2 H + M [=] H2 + M - 1.000000E+18 + 1.000000E+12 -1 0.000000 @@ -1903,12 +2001,12 @@ H2:1 - - + + 2 H + H2 [=] 2 H2 - 9.000000E+16 + 9.000000E+10 -0.59999999999999998 0.000000 @@ -1917,12 +2015,12 @@ H2:2 - - + + 2 H + H2O [=] H2 + H2O - 6.000000E+19 + 6.000000E+13 -1.25 0.000000 @@ -1931,12 +2029,12 @@ H2:1 H2O:1 - - + + 2 H + CO2 [=] H2 + CO2 - 5.500000E+20 + 5.500000E+14 -2 0.000000 @@ -1945,12 +2043,12 @@ H2:1 CO2:1 - - + + H + OH + M [=] H2O + M - 2.200000E+22 + 2.200000E+16 -2 0.000000 @@ -1960,12 +2058,12 @@ H2O:1 - - + + H + HO2 [=] O + H2O - 3.970000E+12 + 3.970000E+09 0 671.000000 @@ -1974,12 +2072,12 @@ H2O:1 O:1 - - + + H + HO2 [=] O2 + H2 - 4.480000E+13 + 4.480000E+10 0 1068.000000 @@ -1988,12 +2086,12 @@ H2:1 O2:1 - - + + H + HO2 [=] 2 OH - 8.400000E+13 + 8.400000E+10 0 635.000000 @@ -2002,12 +2100,12 @@ OH:2 - - + + H + H2O2 [=] HO2 + H2 - 1.210000E+07 + 1.210000E+04 2 5200.000000 @@ -2016,12 +2114,12 @@ H2:1 HO2:1 - - + + H + H2O2 [=] OH + H2O - 1.000000E+13 + 1.000000E+10 0 3600.000000 @@ -2030,12 +2128,12 @@ H2O:1 OH:1 - - + + H + CH [=] C + H2 - 1.650000E+14 + 1.650000E+11 0 0.000000 @@ -2044,17 +2142,17 @@ H2:1 C:1 - - + + H + CH2 (+ M) [=] CH3 (+ M) - 6.000000E+14 + 6.000000E+11 0 0.000000 - 1.040000E+26 + 1.040000E+20 -2.7599999999999998 1600.000000 @@ -2065,12 +2163,12 @@ CH3:1 - - + + H + CH2(S) [=] CH + H2 - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -2079,17 +2177,17 @@ H2:1 CH:1 - - + + H + CH3 (+ M) [=] CH4 (+ M) - 1.390000E+16 + 1.390000E+13 -0.53400000000000003 536.000000 - 2.620000E+33 + 2.620000E+27 -4.7599999999999998 2440.000000 @@ -2100,12 +2198,12 @@ CH4:1 - - + + H + CH4 [=] CH3 + H2 - 6.600000E+08 + 6.600000E+05 1.6200000000000001 10840.000000 @@ -2114,17 +2212,17 @@ H2:1 CH3:1 - - + + H + HCO (+ M) [=] CH2O (+ M) - 1.090000E+12 + 1.090000E+09 0.47999999999999998 -260.000000 - 2.470000E+24 + 2.470000E+18 -2.5699999999999998 425.000000 @@ -2135,12 +2233,12 @@ CH2O:1 - - + + H + HCO [=] H2 + CO - 7.340000E+13 + 7.340000E+10 0 0.000000 @@ -2149,17 +2247,17 @@ H2:1 CO:1 - - + + H + CH2O (+ M) [=] CH2OH (+ M) - 5.400000E+11 + 5.400000E+08 0.45400000000000001 3600.000000 - 1.270000E+32 + 1.270000E+26 -4.8200000000000003 6530.000000 @@ -2170,17 +2268,17 @@ CH2OH:1 - - + + H + CH2O (+ M) [=] CH3O (+ M) - 5.400000E+11 + 5.400000E+08 0.45400000000000001 2600.000000 - 2.200000E+30 + 2.200000E+24 -4.7999999999999998 5560.000000 @@ -2191,12 +2289,12 @@ CH3O:1 - - + + H + CH2O [=] HCO + H2 - 5.740000E+07 + 5.740000E+04 1.8999999999999999 2742.000000 @@ -2205,17 +2303,17 @@ H2:1 HCO:1 - - + + H + CH2OH (+ M) [=] CH3OH (+ M) - 1.055000E+12 + 1.055000E+09 0.5 86.000000 - 4.360000E+31 + 4.360000E+25 -4.6500000000000004 5080.000000 @@ -2226,12 +2324,12 @@ CH3OH:1 - - + + H + CH2OH [=] H2 + CH2O - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -2240,12 +2338,12 @@ H2:1 CH2O:1 - - + + H + CH2OH [=] OH + CH3 - 1.650000E+11 + 1.650000E+08 0.65000000000000002 -284.000000 @@ -2254,12 +2352,12 @@ CH3:1 OH:1 - - + + H + CH2OH [=] CH2(S) + H2O - 3.280000E+13 + 3.280000E+10 -0.089999999999999997 610.000000 @@ -2268,17 +2366,17 @@ CH2(S):1 H2O:1 - - + + H + CH3O (+ M) [=] CH3OH (+ M) - 2.430000E+12 + 2.430000E+09 0.51500000000000001 50.000000 - 4.660000E+41 + 4.660000E+35 -7.4400000000000004 14080.000000 @@ -2289,12 +2387,12 @@ CH3OH:1 - - + + H + CH3O [=] H + CH2OH - 4.150000E+07 + 4.150000E+04 1.6299999999999999 1924.000000 @@ -2303,12 +2401,12 @@ H:1 CH2OH:1 - - + + H + CH3O [=] H2 + CH2O - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -2317,12 +2415,12 @@ H2:1 CH2O:1 - - + + H + CH3O [=] OH + CH3 - 1.500000E+12 + 1.500000E+09 0.5 -110.000000 @@ -2331,12 +2429,12 @@ CH3:1 OH:1 - - + + H + CH3O [=] CH2(S) + H2O - 2.620000E+14 + 2.620000E+11 -0.23000000000000001 1070.000000 @@ -2345,12 +2443,12 @@ CH2(S):1 H2O:1 - - + + H + CH3OH [=] CH2OH + H2 - 1.700000E+07 + 1.700000E+04 2.1000000000000001 4870.000000 @@ -2359,12 +2457,12 @@ H2:1 CH2OH:1 - - + + H + CH3OH [=] CH3O + H2 - 4.200000E+06 + 4.200000E+03 2.1000000000000001 4870.000000 @@ -2373,17 +2471,17 @@ H2:1 CH3O:1 - - + + H + C2H (+ M) [=] C2H2 (+ M) - 1.000000E+17 + 1.000000E+14 -1 0.000000 - 3.750000E+33 + 3.750000E+27 -4.7999999999999998 1900.000000 @@ -2394,17 +2492,17 @@ C2H2:1 - - + + H + C2H2 (+ M) [=] C2H3 (+ M) - 5.600000E+12 + 5.600000E+09 0 2400.000000 - 3.800000E+40 + 3.800000E+34 -7.2699999999999996 7220.000000 @@ -2415,17 +2513,17 @@ C2H3:1 - - + + H + C2H3 (+ M) [=] C2H4 (+ M) - 6.080000E+12 + 6.080000E+09 0.27000000000000002 280.000000 - 1.400000E+30 + 1.400000E+24 -3.8599999999999999 3320.000000 @@ -2436,12 +2534,12 @@ C2H4:1 - - + + H + C2H3 [=] H2 + C2H2 - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -2450,17 +2548,17 @@ H2:1 C2H2:1 - - + + H + C2H4 (+ M) [=] C2H5 (+ M) - 5.400000E+11 + 5.400000E+08 0.45400000000000001 1820.000000 - 6.000000E+41 + 6.000000E+35 -7.6200000000000001 6970.000000 @@ -2471,12 +2569,12 @@ C2H5:1 - - + + H + C2H4 [=] C2H3 + H2 - 1.325000E+06 + 1.325000E+03 2.5299999999999998 12240.000000 @@ -2485,17 +2583,17 @@ H2:1 C2H3:1 - - + + H + C2H5 (+ M) [=] C2H6 (+ M) - 5.210000E+17 + 5.210000E+14 -0.98999999999999999 1580.000000 - 1.990000E+41 + 1.990000E+35 -7.0800000000000001 6685.000000 @@ -2506,12 +2604,12 @@ C2H6:1 - - + + H + C2H5 [=] H2 + C2H4 - 2.000000E+12 + 2.000000E+09 0 0.000000 @@ -2520,12 +2618,12 @@ H2:1 C2H4:1 - - + + H + C2H6 [=] C2H5 + H2 - 1.150000E+08 + 1.150000E+05 1.8999999999999999 7530.000000 @@ -2534,12 +2632,12 @@ H2:1 C2H5:1 - - + + H + HCCO [=] CH2(S) + CO - 1.000000E+14 + 1.000000E+11 0 0.000000 @@ -2548,12 +2646,12 @@ CH2(S):1 CO:1 - - + + H + CH2CO [=] HCCO + H2 - 5.000000E+13 + 5.000000E+10 0 8000.000000 @@ -2562,12 +2660,12 @@ H2:1 HCCO:1 - - + + H + CH2CO [=] CH3 + CO - 1.130000E+13 + 1.130000E+10 0 3428.000000 @@ -2576,12 +2674,12 @@ CH3:1 CO:1 - - + + H + HCCOH [=] H + CH2CO - 1.000000E+13 + 1.000000E+10 0 0.000000 @@ -2590,17 +2688,17 @@ H:1 CH2CO:1 - - + + H2 + CO (+ M) [=] CH2O (+ M) - 4.300000E+07 + 4.300000E+04 1.5 79600.000000 - 5.070000E+27 + 5.070000E+21 -3.4199999999999999 84350.000000 @@ -2611,12 +2709,12 @@ CH2O:1 - - + + OH + H2 [=] H + H2O - 2.160000E+08 + 2.160000E+05 1.51 3430.000000 @@ -2625,17 +2723,17 @@ H:1 H2O:1 - - + + 2 OH (+ M) [=] H2O2 (+ M) - 7.400000E+13 + 7.400000E+10 -0.37 0.000000 - 2.300000E+18 + 2.300000E+12 -0.90000000000000002 -1700.000000 @@ -2646,12 +2744,12 @@ H2O2:1 - - + + 2 OH [=] O + H2O - 3.570000E+04 + 3.570000E+01 2.3999999999999999 -2110.000000 @@ -2660,12 +2758,12 @@ H2O:1 O:1 - - + + OH + HO2 [=] O2 + H2O - 1.450000E+13 + 1.450000E+10 0 -500.000000 @@ -2674,12 +2772,12 @@ H2O:1 O2:1 - - + + OH + H2O2 [=] HO2 + H2O - 2.000000E+12 + 2.000000E+09 0 427.000000 @@ -2688,12 +2786,12 @@ H2O:1 HO2:1 - - + + OH + H2O2 [=] HO2 + H2O - 1.700000E+18 + 1.700000E+15 0 29410.000000 @@ -2702,12 +2800,12 @@ H2O:1 HO2:1 - - + + OH + C [=] H + CO - 5.000000E+13 + 5.000000E+10 0 0.000000 @@ -2716,12 +2814,12 @@ H:1 CO:1 - - + + OH + CH [=] H + HCO - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -2730,12 +2828,12 @@ H:1 HCO:1 - - + + OH + CH2 [=] H + CH2O - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -2744,12 +2842,12 @@ CH2O:1 H:1 - - + + OH + CH2 [=] CH + H2O - 1.130000E+07 + 1.130000E+04 2 3000.000000 @@ -2758,12 +2856,12 @@ H2O:1 CH:1 - - + + OH + CH2(S) [=] H + CH2O - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -2772,17 +2870,17 @@ CH2O:1 H:1 - - + + OH + CH3 (+ M) [=] CH3OH (+ M) - 2.790000E+18 + 2.790000E+15 -1.4299999999999999 1330.000000 - 4.000000E+36 + 4.000000E+30 -5.9199999999999999 3140.000000 @@ -2793,12 +2891,12 @@ CH3OH:1 - - + + OH + CH3 [=] CH2 + H2O - 5.600000E+07 + 5.600000E+04 1.6000000000000001 5420.000000 @@ -2807,12 +2905,12 @@ CH2:1 H2O:1 - - + + OH + CH3 [=] CH2(S) + H2O - 6.440000E+17 + 6.440000E+14 -1.3400000000000001 1417.000000 @@ -2821,12 +2919,12 @@ CH2(S):1 H2O:1 - - + + OH + CH4 [=] CH3 + H2O - 1.000000E+08 + 1.000000E+05 1.6000000000000001 3120.000000 @@ -2835,12 +2933,12 @@ H2O:1 CH3:1 - - + + OH + CO [=] H + CO2 - 4.760000E+07 + 4.760000E+04 1.228 70.000000 @@ -2849,12 +2947,12 @@ H:1 CO2:1 - - + + OH + HCO [=] H2O + CO - 5.000000E+13 + 5.000000E+10 0 0.000000 @@ -2863,12 +2961,12 @@ H2O:1 CO:1 - - + + OH + CH2O [=] HCO + H2O - 3.430000E+09 + 3.430000E+06 1.1799999999999999 -447.000000 @@ -2877,12 +2975,12 @@ H2O:1 HCO:1 - - + + OH + CH2OH [=] H2O + CH2O - 5.000000E+12 + 5.000000E+09 0 0.000000 @@ -2891,12 +2989,12 @@ CH2O:1 H2O:1 - - + + OH + CH3O [=] H2O + CH2O - 5.000000E+12 + 5.000000E+09 0 0.000000 @@ -2905,12 +3003,12 @@ CH2O:1 H2O:1 - - + + OH + CH3OH [=] CH2OH + H2O - 1.440000E+06 + 1.440000E+03 2 -840.000000 @@ -2919,12 +3017,12 @@ CH2OH:1 H2O:1 - - + + OH + CH3OH [=] CH3O + H2O - 6.300000E+06 + 6.300000E+03 2 1500.000000 @@ -2933,12 +3031,12 @@ H2O:1 CH3O:1 - - + + OH + C2H [=] H + HCCO - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -2947,12 +3045,12 @@ H:1 HCCO:1 - - + + OH + C2H2 [=] H + CH2CO - 2.180000E-04 + 2.180000E-07 4.5 -1000.000000 @@ -2961,12 +3059,12 @@ H:1 CH2CO:1 - - + + OH + C2H2 [=] H + HCCOH - 5.040000E+05 + 5.040000E+02 2.2999999999999998 13500.000000 @@ -2975,12 +3073,12 @@ H:1 HCCOH:1 - - + + OH + C2H2 [=] C2H + H2O - 3.370000E+07 + 3.370000E+04 2 14000.000000 @@ -2989,12 +3087,12 @@ C2H:1 H2O:1 - - + + OH + C2H2 [=] CH3 + CO - 4.830000E-04 + 4.830000E-07 4 -2000.000000 @@ -3003,12 +3101,12 @@ CH3:1 CO:1 - - + + OH + C2H3 [=] H2O + C2H2 - 5.000000E+12 + 5.000000E+09 0 0.000000 @@ -3017,12 +3115,12 @@ H2O:1 C2H2:1 - - + + OH + C2H4 [=] C2H3 + H2O - 3.600000E+06 + 3.600000E+03 2 2500.000000 @@ -3031,12 +3129,12 @@ H2O:1 C2H3:1 - - + + OH + C2H6 [=] C2H5 + H2O - 3.540000E+06 + 3.540000E+03 2.1200000000000001 870.000000 @@ -3045,12 +3143,12 @@ C2H5:1 H2O:1 - - + + OH + CH2CO [=] HCCO + H2O - 7.500000E+12 + 7.500000E+09 0 2000.000000 @@ -3059,12 +3157,12 @@ H2O:1 HCCO:1 - - + + 2 HO2 [=] O2 + H2O2 - 1.300000E+11 + 1.300000E+08 0 -1630.000000 @@ -3073,12 +3171,12 @@ O2:1 H2O2:1 - - + + 2 HO2 [=] O2 + H2O2 - 4.200000E+14 + 4.200000E+11 0 12000.000000 @@ -3087,12 +3185,12 @@ O2:1 H2O2:1 - - + + HO2 + CH2 [=] OH + CH2O - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -3101,12 +3199,12 @@ CH2O:1 OH:1 - - + + HO2 + CH3 [=] O2 + CH4 - 1.000000E+12 + 1.000000E+09 0 0.000000 @@ -3115,12 +3213,12 @@ CH4:1 O2:1 - - + + HO2 + CH3 [=] OH + CH3O - 3.780000E+13 + 3.780000E+10 0 0.000000 @@ -3129,12 +3227,12 @@ CH3O:1 OH:1 - - + + HO2 + CO [=] OH + CO2 - 1.500000E+14 + 1.500000E+11 0 23600.000000 @@ -3143,12 +3241,12 @@ CO2:1 OH:1 - - + + HO2 + CH2O [=] HCO + H2O2 - 5.600000E+06 + 5.600000E+03 2 12000.000000 @@ -3157,12 +3255,12 @@ HCO:1 H2O2:1 - - + + C + O2 [=] O + CO - 5.800000E+13 + 5.800000E+10 0 576.000000 @@ -3171,12 +3269,12 @@ CO:1 O:1 - - + + C + CH2 [=] H + C2H - 5.000000E+13 + 5.000000E+10 0 0.000000 @@ -3185,12 +3283,12 @@ H:1 C2H:1 - - + + C + CH3 [=] H + C2H2 - 5.000000E+13 + 5.000000E+10 0 0.000000 @@ -3199,12 +3297,12 @@ H:1 C2H2:1 - - + + CH + O2 [=] O + HCO - 6.710000E+13 + 6.710000E+10 0 0.000000 @@ -3213,12 +3311,12 @@ HCO:1 O:1 - - + + CH + H2 [=] H + CH2 - 1.080000E+14 + 1.080000E+11 0 3110.000000 @@ -3227,12 +3325,12 @@ H:1 CH2:1 - - + + CH + H2O [=] H + CH2O - 5.710000E+12 + 5.710000E+09 0 -755.000000 @@ -3241,12 +3339,12 @@ CH2O:1 H:1 - - + + CH + CH2 [=] H + C2H2 - 4.000000E+13 + 4.000000E+10 0 0.000000 @@ -3255,12 +3353,12 @@ H:1 C2H2:1 - - + + CH + CH3 [=] H + C2H3 - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -3269,12 +3367,12 @@ H:1 C2H3:1 - - + + CH + CH4 [=] H + C2H4 - 6.000000E+13 + 6.000000E+10 0 0.000000 @@ -3283,17 +3381,17 @@ H:1 C2H4:1 - - + + CH + CO (+ M) [=] HCCO (+ M) - 5.000000E+13 + 5.000000E+10 0 0.000000 - 2.690000E+28 + 2.690000E+22 -3.7400000000000002 1936.000000 @@ -3304,12 +3402,12 @@ HCCO:1 - - + + CH + CO2 [=] HCO + CO - 1.900000E+14 + 1.900000E+11 0 15792.000000 @@ -3318,12 +3416,12 @@ CO:1 HCO:1 - - + + CH + CH2O [=] H + CH2CO - 9.460000E+13 + 9.460000E+10 0 -515.000000 @@ -3332,12 +3430,12 @@ H:1 CH2CO:1 - - + + CH + HCCO [=] CO + C2H2 - 5.000000E+13 + 5.000000E+10 0 0.000000 @@ -3346,12 +3444,12 @@ CO:1 C2H2:1 - - + + CH2 + O2 =] OH + H + CO - 5.000000E+12 + 5.000000E+09 0 1500.000000 @@ -3360,12 +3458,12 @@ H:1 CO:1 OH:1 - - + + CH2 + H2 [=] H + CH3 - 5.000000E+05 + 5.000000E+02 2 7230.000000 @@ -3374,12 +3472,12 @@ H:1 CH3:1 - - + + 2 CH2 [=] H2 + C2H2 - 1.600000E+15 + 1.600000E+12 0 11944.000000 @@ -3388,12 +3486,12 @@ H2:1 C2H2:1 - - + + CH2 + CH3 [=] H + C2H4 - 4.000000E+13 + 4.000000E+10 0 0.000000 @@ -3402,12 +3500,12 @@ H:1 C2H4:1 - - + + CH2 + CH4 [=] 2 CH3 - 2.460000E+06 + 2.460000E+03 2 8270.000000 @@ -3416,17 +3514,17 @@ CH3:2 - - + + CH2 + CO (+ M) [=] CH2CO (+ M) - 8.100000E+11 + 8.100000E+08 0.5 4510.000000 - 2.690000E+33 + 2.690000E+27 -5.1100000000000003 7095.000000 @@ -3437,12 +3535,12 @@ CH2CO:1 - - + + CH2 + HCCO [=] C2H3 + CO - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -3451,12 +3549,12 @@ CO:1 C2H3:1 - - + + CH2(S) + N2 [=] CH2 + N2 - 1.500000E+13 + 1.500000E+10 0 600.000000 @@ -3465,12 +3563,12 @@ CH2:1 N2:1 - - + + CH2(S) + AR [=] CH2 + AR - 9.000000E+12 + 9.000000E+09 0 600.000000 @@ -3479,12 +3577,12 @@ CH2:1 AR:1 - - + + CH2(S) + O2 [=] H + OH + CO - 2.800000E+13 + 2.800000E+10 0 0.000000 @@ -3493,12 +3591,12 @@ H:1 CO:1 OH:1 - - + + CH2(S) + O2 [=] CO + H2O - 1.200000E+13 + 1.200000E+10 0 0.000000 @@ -3507,12 +3605,12 @@ H2O:1 CO:1 - - + + CH2(S) + H2 [=] CH3 + H - 7.000000E+13 + 7.000000E+10 0 0.000000 @@ -3521,17 +3619,17 @@ H:1 CH3:1 - - + + CH2(S) + H2O (+ M) [=] CH3OH (+ M) - 4.820000E+17 + 4.820000E+14 -1.1599999999999999 1145.000000 - 1.880000E+38 + 1.880000E+32 -6.3600000000000003 5040.000000 @@ -3542,12 +3640,12 @@ CH3OH:1 - - + + CH2(S) + H2O [=] CH2 + H2O - 3.000000E+13 + 3.000000E+10 0 0.000000 @@ -3556,12 +3654,12 @@ CH2:1 H2O:1 - - + + CH2(S) + CH3 [=] H + C2H4 - 1.200000E+13 + 1.200000E+10 0 -570.000000 @@ -3570,12 +3668,12 @@ H:1 C2H4:1 - - + + CH2(S) + CH4 [=] 2 CH3 - 1.600000E+13 + 1.600000E+10 0 -570.000000 @@ -3584,12 +3682,12 @@ CH3:2 - - + + CH2(S) + CO [=] CH2 + CO - 9.000000E+12 + 9.000000E+09 0 0.000000 @@ -3598,12 +3696,12 @@ CH2:1 CO:1 - - + + CH2(S) + CO2 [=] CH2 + CO2 - 7.000000E+12 + 7.000000E+09 0 0.000000 @@ -3612,12 +3710,12 @@ CH2:1 CO2:1 - - + + CH2(S) + CO2 [=] CO + CH2O - 1.400000E+13 + 1.400000E+10 0 0.000000 @@ -3626,12 +3724,12 @@ CH2O:1 CO:1 - - + + CH2(S) + C2H6 [=] CH3 + C2H5 - 4.000000E+13 + 4.000000E+10 0 -550.000000 @@ -3640,12 +3738,12 @@ C2H5:1 CH3:1 - - + + CH3 + O2 [=] O + CH3O - 3.560000E+13 + 3.560000E+10 0 30480.000000 @@ -3654,12 +3752,12 @@ CH3O:1 O:1 - - + + CH3 + O2 [=] OH + CH2O - 2.310000E+12 + 2.310000E+09 0 20315.000000 @@ -3668,12 +3766,12 @@ CH2O:1 OH:1 - - + + CH3 + H2O2 [=] HO2 + CH4 - 2.450000E+04 + 2.450000E+01 2.4700000000000002 5180.000000 @@ -3682,17 +3780,17 @@ CH4:1 HO2:1 - - + + 2 CH3 (+ M) [=] C2H6 (+ M) - 6.770000E+16 + 6.770000E+13 -1.1799999999999999 654.000000 - 3.400000E+41 + 3.400000E+35 -7.0300000000000002 2762.000000 @@ -3703,12 +3801,12 @@ C2H6:1 - - + + 2 CH3 [=] H + C2H5 - 6.840000E+12 + 6.840000E+09 0.10000000000000001 10600.000000 @@ -3717,12 +3815,12 @@ H:1 C2H5:1 - - + + CH3 + HCO [=] CH4 + CO - 2.648000E+13 + 2.648000E+10 0 0.000000 @@ -3731,12 +3829,12 @@ CO:1 CH4:1 - - + + CH3 + CH2O [=] HCO + CH4 - 3.320000E+03 + 3.320000E+00 2.8100000000000001 5860.000000 @@ -3745,12 +3843,12 @@ CH4:1 HCO:1 - - + + CH3 + CH3OH [=] CH2OH + CH4 - 3.000000E+07 + 3.000000E+04 1.5 9940.000000 @@ -3759,12 +3857,12 @@ CH2OH:1 CH4:1 - - + + CH3 + CH3OH [=] CH3O + CH4 - 1.000000E+07 + 1.000000E+04 1.5 9940.000000 @@ -3773,12 +3871,12 @@ CH3O:1 CH4:1 - - + + CH3 + C2H4 [=] C2H3 + CH4 - 2.270000E+05 + 2.270000E+02 2 9200.000000 @@ -3787,12 +3885,12 @@ CH4:1 C2H3:1 - - + + CH3 + C2H6 [=] C2H5 + CH4 - 6.140000E+06 + 6.140000E+03 1.74 10450.000000 @@ -3801,12 +3899,12 @@ C2H5:1 CH4:1 - - + + HCO + H2O [=] H + CO + H2O - 1.500000E+18 + 1.500000E+15 -1 17000.000000 @@ -3815,12 +3913,12 @@ H:1 H2O:1 CO:1 - - + + HCO + M [=] H + CO + M - 1.870000E+17 + 1.870000E+14 -1 17000.000000 @@ -3830,12 +3928,12 @@ H:1 CO:1 - - + + HCO + O2 [=] HO2 + CO - 1.345000E+13 + 1.345000E+10 0 400.000000 @@ -3844,12 +3942,12 @@ CO:1 HO2:1 - - + + CH2OH + O2 [=] HO2 + CH2O - 1.800000E+13 + 1.800000E+10 0 900.000000 @@ -3858,12 +3956,12 @@ CH2O:1 HO2:1 - - + + CH3O + O2 [=] HO2 + CH2O - 4.280000E-13 + 4.280000E-16 7.5999999999999996 -3530.000000 @@ -3872,12 +3970,12 @@ CH2O:1 HO2:1 - - + + C2H + O2 [=] HCO + CO - 1.000000E+13 + 1.000000E+10 0 -755.000000 @@ -3886,12 +3984,12 @@ CO:1 HCO:1 - - + + C2H + H2 [=] H + C2H2 - 5.680000E+10 + 5.680000E+07 0.90000000000000002 1993.000000 @@ -3900,12 +3998,12 @@ H:1 C2H2:1 - - + + C2H3 + O2 [=] HCO + CH2O - 4.580000E+16 + 4.580000E+13 -1.3899999999999999 1015.000000 @@ -3914,17 +4012,17 @@ CH2O:1 HCO:1 - - + + C2H4 (+ M) [=] H2 + C2H2 (+ M) - 8.000000E+12 + 8.000000E+12 0.44 86770.000000 - 1.580000E+51 + 1.580000E+48 -9.3000000000000007 97800.000000 @@ -3935,12 +4033,12 @@ H2:1 C2H2:1 - - + + C2H5 + O2 [=] HO2 + C2H4 - 8.400000E+11 + 8.400000E+08 0 3875.000000 @@ -3949,12 +4047,12 @@ C2H4:1 HO2:1 - - + + HCCO + O2 [=] OH + 2 CO - 3.200000E+12 + 3.200000E+09 0 854.000000 @@ -3963,12 +4061,12 @@ CO:2 OH:1 - - + + 2 HCCO [=] 2 CO + C2H2 - 1.000000E+13 + 1.000000E+10 0 0.000000 @@ -3977,12 +4075,12 @@ CO:2 C2H2:1 - - + + N + NO [=] N2 + O - 2.700000E+13 + 2.700000E+10 0 355.000000 @@ -3991,12 +4089,12 @@ N2:1 O:1 - - + + N + O2 [=] NO + O - 9.000000E+09 + 9.000000E+06 1 6500.000000 @@ -4005,12 +4103,12 @@ O:1 NO:1 - - + + N + OH [=] NO + H - 3.360000E+13 + 3.360000E+10 0 385.000000 @@ -4019,12 +4117,12 @@ H:1 NO:1 - - + + N2O + O [=] N2 + O2 - 1.400000E+12 + 1.400000E+09 0 10810.000000 @@ -4033,12 +4131,12 @@ N2:1 O2:1 - - + + N2O + O [=] 2 NO - 2.900000E+13 + 2.900000E+10 0 23150.000000 @@ -4047,12 +4145,12 @@ NO:2 - - + + N2O + H [=] N2 + OH - 3.870000E+14 + 3.870000E+11 0 18880.000000 @@ -4061,12 +4159,12 @@ N2:1 OH:1 - - + + N2O + OH [=] N2 + HO2 - 2.000000E+12 + 2.000000E+09 0 21060.000000 @@ -4075,17 +4173,17 @@ N2:1 HO2:1 - - + + N2O (+ M) [=] N2 + O (+ M) - 7.910000E+10 + 7.910000E+10 0 56020.000000 - 6.370000E+14 + 6.370000E+11 0 56640.000000 @@ -4096,12 +4194,12 @@ N2:1 O:1 - - + + HO2 + NO [=] NO2 + OH - 2.110000E+12 + 2.110000E+09 0 -480.000000 @@ -4110,12 +4208,12 @@ NO2:1 OH:1 - - + + NO + O + M [=] NO2 + M - 1.060000E+20 + 1.060000E+14 -1.4099999999999999 0.000000 @@ -4125,12 +4223,12 @@ NO2:1 - - + + NO2 + O [=] NO + O2 - 3.900000E+12 + 3.900000E+09 0 -240.000000 @@ -4139,12 +4237,12 @@ O2:1 NO:1 - - + + NO2 + H [=] NO + OH - 1.320000E+14 + 1.320000E+11 0 360.000000 @@ -4153,12 +4251,12 @@ OH:1 NO:1 - - + + NH + O [=] NO + H - 4.000000E+13 + 4.000000E+10 0 0.000000 @@ -4167,12 +4265,12 @@ H:1 NO:1 - - + + NH + H [=] N + H2 - 3.200000E+13 + 3.200000E+10 0 330.000000 @@ -4181,12 +4279,12 @@ H2:1 N:1 - - + + NH + OH [=] HNO + H - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -4195,12 +4293,12 @@ H:1 HNO:1 - - + + NH + OH [=] N + H2O - 2.000000E+09 + 2.000000E+06 1.2 0.000000 @@ -4209,12 +4307,12 @@ H2O:1 N:1 - - + + NH + O2 [=] HNO + O - 4.610000E+05 + 4.610000E+02 2 6500.000000 @@ -4223,12 +4321,12 @@ O:1 HNO:1 - - + + NH + O2 [=] NO + OH - 1.280000E+06 + 1.280000E+03 1.5 100.000000 @@ -4237,12 +4335,12 @@ OH:1 NO:1 - - + + NH + N [=] N2 + H - 1.500000E+13 + 1.500000E+10 0 0.000000 @@ -4251,12 +4349,12 @@ H:1 N2:1 - - + + NH + H2O [=] HNO + H2 - 2.000000E+13 + 2.000000E+10 0 13850.000000 @@ -4265,12 +4363,12 @@ H2:1 HNO:1 - - + + NH + NO [=] N2 + OH - 2.160000E+13 + 2.160000E+10 -0.23000000000000001 0.000000 @@ -4279,12 +4377,12 @@ N2:1 OH:1 - - + + NH + NO [=] N2O + H - 3.650000E+14 + 3.650000E+11 -0.45000000000000001 0.000000 @@ -4293,12 +4391,12 @@ H:1 N2O:1 - - + + NH2 + O [=] OH + NH - 3.000000E+12 + 3.000000E+09 0 0.000000 @@ -4307,12 +4405,12 @@ NH:1 OH:1 - - + + NH2 + O [=] H + HNO - 3.900000E+13 + 3.900000E+10 0 0.000000 @@ -4321,12 +4419,12 @@ H:1 HNO:1 - - + + NH2 + H [=] NH + H2 - 4.000000E+13 + 4.000000E+10 0 3650.000000 @@ -4335,12 +4433,12 @@ NH:1 H2:1 - - + + NH2 + OH [=] NH + H2O - 9.000000E+07 + 9.000000E+04 1.5 -460.000000 @@ -4349,12 +4447,12 @@ NH:1 H2O:1 - - + + NNH [=] N2 + H - 3.300000E+08 + 3.300000E+08 0 0.000000 @@ -4363,12 +4461,12 @@ H:1 N2:1 - - + + NNH + M [=] N2 + H + M - 1.300000E+14 + 1.300000E+11 -0.11 4980.000000 @@ -4378,12 +4476,12 @@ H:1 N2:1 - - + + NNH + O2 [=] HO2 + N2 - 5.000000E+12 + 5.000000E+09 0 0.000000 @@ -4392,12 +4490,12 @@ N2:1 HO2:1 - - + + NNH + O [=] OH + N2 - 2.500000E+13 + 2.500000E+10 0 0.000000 @@ -4406,12 +4504,12 @@ N2:1 OH:1 - - + + NNH + O [=] NH + NO - 7.000000E+13 + 7.000000E+10 0 0.000000 @@ -4420,12 +4518,12 @@ NH:1 NO:1 - - + + NNH + H [=] H2 + N2 - 5.000000E+13 + 5.000000E+10 0 0.000000 @@ -4434,12 +4532,12 @@ H2:1 N2:1 - - + + NNH + OH [=] H2O + N2 - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -4448,12 +4546,12 @@ H2O:1 N2:1 - - + + NNH + CH3 [=] CH4 + N2 - 2.500000E+13 + 2.500000E+10 0 0.000000 @@ -4462,12 +4560,12 @@ N2:1 CH4:1 - - + + H + NO + M [=] HNO + M - 4.480000E+19 + 4.480000E+13 -1.3200000000000001 740.000000 @@ -4477,12 +4575,12 @@ HNO:1 - - + + HNO + O [=] NO + OH - 2.500000E+13 + 2.500000E+10 0 0.000000 @@ -4491,12 +4589,12 @@ OH:1 NO:1 - - + + HNO + H [=] H2 + NO - 9.000000E+11 + 9.000000E+08 0.71999999999999997 660.000000 @@ -4505,12 +4603,12 @@ H2:1 NO:1 - - + + HNO + OH [=] NO + H2O - 1.300000E+07 + 1.300000E+04 1.8999999999999999 -950.000000 @@ -4519,12 +4617,12 @@ H2O:1 NO:1 - - + + HNO + O2 [=] HO2 + NO - 1.000000E+13 + 1.000000E+10 0 13000.000000 @@ -4533,12 +4631,12 @@ HO2:1 NO:1 - - + + CN + O [=] CO + N - 7.700000E+13 + 7.700000E+10 0 0.000000 @@ -4547,12 +4645,12 @@ CO:1 N:1 - - + + CN + OH [=] NCO + H - 4.000000E+13 + 4.000000E+10 0 0.000000 @@ -4561,12 +4659,12 @@ H:1 NCO:1 - - + + CN + H2O [=] HCN + OH - 8.000000E+12 + 8.000000E+09 0 7460.000000 @@ -4575,12 +4673,12 @@ HCN:1 OH:1 - - + + CN + O2 [=] NCO + O - 6.140000E+12 + 6.140000E+09 0 -440.000000 @@ -4589,12 +4687,12 @@ O:1 NCO:1 - - + + CN + H2 [=] HCN + H - 2.950000E+05 + 2.950000E+02 2.4500000000000002 2240.000000 @@ -4603,12 +4701,12 @@ H:1 HCN:1 - - + + NCO + O [=] NO + CO - 2.350000E+13 + 2.350000E+10 0 0.000000 @@ -4617,12 +4715,12 @@ CO:1 NO:1 - - + + NCO + H [=] NH + CO - 5.400000E+13 + 5.400000E+10 0 0.000000 @@ -4631,12 +4729,12 @@ NH:1 CO:1 - - + + NCO + OH [=] NO + H + CO - 2.500000E+12 + 2.500000E+09 0 0.000000 @@ -4645,12 +4743,12 @@ H:1 CO:1 NO:1 - - + + NCO + N [=] N2 + CO - 2.000000E+13 + 2.000000E+10 0 0.000000 @@ -4659,12 +4757,12 @@ N2:1 CO:1 - - + + NCO + O2 [=] NO + CO2 - 2.000000E+12 + 2.000000E+09 0 20000.000000 @@ -4673,12 +4771,12 @@ CO2:1 NO:1 - - + + NCO + M [=] N + CO + M - 3.100000E+14 + 3.100000E+11 0 54050.000000 @@ -4688,12 +4786,12 @@ CO:1 N:1 - - + + NCO + NO [=] N2O + CO - 1.900000E+17 + 1.900000E+14 -1.52 740.000000 @@ -4702,12 +4800,12 @@ CO:1 N2O:1 - - + + NCO + NO [=] N2 + CO2 - 3.800000E+18 + 3.800000E+15 -2 800.000000 @@ -4716,12 +4814,12 @@ N2:1 CO2:1 - - + + HCN + M [=] H + CN + M - 1.040000E+29 + 1.040000E+26 -3.2999999999999998 126600.000000 @@ -4731,12 +4829,12 @@ H:1 CN:1 - - + + HCN + O [=] NCO + H - 2.030000E+04 + 2.030000E+01 2.6400000000000001 4980.000000 @@ -4745,12 +4843,12 @@ H:1 NCO:1 - - + + HCN + O [=] NH + CO - 5.070000E+03 + 5.070000E+00 2.6400000000000001 4980.000000 @@ -4759,12 +4857,12 @@ NH:1 CO:1 - - + + HCN + O [=] CN + OH - 3.910000E+09 + 3.910000E+06 1.5800000000000001 26600.000000 @@ -4773,12 +4871,12 @@ CN:1 OH:1 - - + + HCN + OH [=] HOCN + H - 1.100000E+06 + 1.100000E+03 2.0299999999999998 13370.000000 @@ -4787,12 +4885,12 @@ HOCN:1 H:1 - - + + HCN + OH [=] HNCO + H - 4.400000E+03 + 4.400000E+00 2.2599999999999998 6400.000000 @@ -4801,12 +4899,12 @@ HNCO:1 H:1 - - + + HCN + OH [=] NH2 + CO - 1.600000E+02 + 1.600000E-01 2.5600000000000001 9000.000000 @@ -4815,17 +4913,17 @@ CO:1 NH2:1 - - + + H + HCN (+ M) [=] H2CN (+ M) - 3.300000E+13 + 3.300000E+10 0 0.000000 - 1.400000E+26 + 1.400000E+20 -3.3999999999999999 1900.000000 @@ -4836,12 +4934,12 @@ H2CN:1 - - + + H2CN + N [=] N2 + CH2 - 6.000000E+13 + 6.000000E+10 0 400.000000 @@ -4850,12 +4948,12 @@ N2:1 CH2:1 - - + + C + N2 [=] CN + N - 6.300000E+13 + 6.300000E+10 0 46020.000000 @@ -4864,12 +4962,12 @@ CN:1 N:1 - - + + CH + N2 [=] HCN + N - 3.120000E+09 + 3.120000E+06 0.88 20130.000000 @@ -4878,17 +4976,17 @@ HCN:1 N:1 - - + + CH + N2 (+ M) [=] HCNN (+ M) - 3.100000E+12 + 3.100000E+09 0.14999999999999999 0.000000 - 1.300000E+25 + 1.300000E+19 -3.1600000000000001 740.000000 @@ -4899,12 +4997,12 @@ HCNN:1 - - + + CH2 + N2 [=] HCN + NH - 1.000000E+13 + 1.000000E+10 0 74000.000000 @@ -4913,12 +5011,12 @@ NH:1 HCN:1 - - + + CH2(S) + N2 [=] NH + HCN - 1.000000E+11 + 1.000000E+08 0 65000.000000 @@ -4927,12 +5025,12 @@ NH:1 HCN:1 - - + + C + NO [=] CN + O - 1.900000E+13 + 1.900000E+10 0 0.000000 @@ -4941,12 +5039,12 @@ CN:1 O:1 - - + + C + NO [=] CO + N - 2.900000E+13 + 2.900000E+10 0 0.000000 @@ -4955,12 +5053,12 @@ CO:1 N:1 - - + + CH + NO [=] HCN + O - 4.100000E+13 + 4.100000E+10 0 0.000000 @@ -4969,12 +5067,12 @@ HCN:1 O:1 - - + + CH + NO [=] H + NCO - 1.620000E+13 + 1.620000E+10 0 0.000000 @@ -4983,12 +5081,12 @@ H:1 NCO:1 - - + + CH + NO [=] N + HCO - 2.460000E+13 + 2.460000E+10 0 0.000000 @@ -4997,12 +5095,12 @@ HCO:1 N:1 - - + + CH2 + NO [=] H + HNCO - 3.100000E+17 + 3.100000E+14 -1.3799999999999999 1270.000000 @@ -5011,12 +5109,12 @@ HNCO:1 H:1 - - + + CH2 + NO [=] OH + HCN - 2.900000E+14 + 2.900000E+11 -0.68999999999999995 760.000000 @@ -5025,12 +5123,12 @@ HCN:1 OH:1 - - + + CH2 + NO [=] H + HCNO - 3.800000E+13 + 3.800000E+10 -0.35999999999999999 580.000000 @@ -5039,12 +5137,12 @@ H:1 HCNO:1 - - + + CH2(S) + NO [=] H + HNCO - 3.100000E+17 + 3.100000E+14 -1.3799999999999999 1270.000000 @@ -5053,12 +5151,12 @@ HNCO:1 H:1 - - + + CH2(S) + NO [=] OH + HCN - 2.900000E+14 + 2.900000E+11 -0.68999999999999995 760.000000 @@ -5067,12 +5165,12 @@ HCN:1 OH:1 - - + + CH2(S) + NO [=] H + HCNO - 3.800000E+13 + 3.800000E+10 -0.35999999999999999 580.000000 @@ -5081,12 +5179,12 @@ H:1 HCNO:1 - - + + CH3 + NO [=] HCN + H2O - 9.600000E+13 + 9.600000E+10 0 28800.000000 @@ -5095,12 +5193,12 @@ H2O:1 HCN:1 - - + + CH3 + NO [=] H2CN + OH - 1.000000E+12 + 1.000000E+09 0 21750.000000 @@ -5109,12 +5207,12 @@ H2CN:1 OH:1 - - + + HCNN + O [=] CO + H + N2 - 2.200000E+13 + 2.200000E+10 0 0.000000 @@ -5123,12 +5221,12 @@ H:1 N2:1 CO:1 - - + + HCNN + O [=] HCN + NO - 2.000000E+12 + 2.000000E+09 0 0.000000 @@ -5137,12 +5235,12 @@ HCN:1 NO:1 - - + + HCNN + O2 [=] O + HCO + N2 - 1.200000E+13 + 1.200000E+10 0 0.000000 @@ -5151,12 +5249,12 @@ N2:1 HCO:1 O:1 - - + + HCNN + OH [=] H + HCO + N2 - 1.200000E+13 + 1.200000E+10 0 0.000000 @@ -5165,12 +5263,12 @@ H:1 N2:1 HCO:1 - - + + HCNN + H [=] CH2 + N2 - 1.000000E+14 + 1.000000E+11 0 0.000000 @@ -5179,12 +5277,12 @@ CH2:1 N2:1 - - + + HNCO + O [=] NH + CO2 - 9.800000E+07 + 9.800000E+04 1.4099999999999999 8500.000000 @@ -5193,12 +5291,12 @@ NH:1 CO2:1 - - + + HNCO + O [=] HNO + CO - 1.500000E+08 + 1.500000E+05 1.5700000000000001 44000.000000 @@ -5207,12 +5305,12 @@ CO:1 HNO:1 - - + + HNCO + O [=] NCO + OH - 2.200000E+06 + 2.200000E+03 2.1099999999999999 11400.000000 @@ -5221,12 +5319,12 @@ OH:1 NCO:1 - - + + HNCO + H [=] NH2 + CO - 2.250000E+07 + 2.250000E+04 1.7 3800.000000 @@ -5235,12 +5333,12 @@ CO:1 NH2:1 - - + + HNCO + H [=] H2 + NCO - 1.050000E+05 + 1.050000E+02 2.5 13300.000000 @@ -5249,12 +5347,12 @@ H2:1 NCO:1 - - + + HNCO + OH [=] NCO + H2O - 3.300000E+07 + 3.300000E+04 1.5 3600.000000 @@ -5263,12 +5361,12 @@ H2O:1 NCO:1 - - + + HNCO + OH [=] NH2 + CO2 - 3.300000E+06 + 3.300000E+03 1.5 3600.000000 @@ -5277,12 +5375,12 @@ CO2:1 NH2:1 - - + + HNCO + M [=] NH + CO + M - 1.180000E+16 + 1.180000E+13 0 84720.000000 @@ -5292,12 +5390,12 @@ NH:1 CO:1 - - + + HCNO + H [=] H + HNCO - 2.100000E+15 + 2.100000E+12 -0.68999999999999995 2850.000000 @@ -5306,12 +5404,12 @@ HNCO:1 H:1 - - + + HCNO + H [=] OH + HCN - 2.700000E+11 + 2.700000E+08 0.17999999999999999 2120.000000 @@ -5320,12 +5418,12 @@ HCN:1 OH:1 - - + + HCNO + H [=] NH2 + CO - 1.700000E+14 + 1.700000E+11 -0.75 2890.000000 @@ -5334,12 +5432,12 @@ CO:1 NH2:1 - - + + HOCN + H [=] H + HNCO - 2.000000E+07 + 2.000000E+04 2 2000.000000 @@ -5348,12 +5446,12 @@ HNCO:1 H:1 - - + + HCCO + NO [=] HCNO + CO - 9.000000E+12 + 9.000000E+09 0 0.000000 @@ -5362,12 +5460,12 @@ CO:1 HCNO:1 - - + + CH3 + N [=] H2CN + H - 6.100000E+14 + 6.100000E+11 -0.31 290.000000 @@ -5376,12 +5474,12 @@ H:1 H2CN:1 - - + + CH3 + N [=] HCN + H2 - 3.700000E+12 + 3.700000E+09 0.14999999999999999 -90.000000 @@ -5390,12 +5488,12 @@ H2:1 HCN:1 - - + + NH3 + H [=] NH2 + H2 - 5.400000E+05 + 5.400000E+02 2.3999999999999999 9915.000000 @@ -5404,12 +5502,12 @@ H2:1 NH2:1 - - + + NH3 + OH [=] NH2 + H2O - 5.000000E+07 + 5.000000E+04 1.6000000000000001 955.000000 @@ -5418,12 +5516,12 @@ H2O:1 NH2:1 - - + + NH3 + O [=] NH2 + OH - 9.400000E+06 + 9.400000E+03 1.9399999999999999 6460.000000 @@ -5432,12 +5530,12 @@ OH:1 NH2:1 - - + + NH + CO2 [=] HNO + CO - 1.000000E+13 + 1.000000E+10 0 14350.000000 @@ -5446,12 +5544,12 @@ CO:1 HNO:1 - - + + CN + NO2 [=] NCO + NO - 6.160000E+15 + 6.160000E+12 -0.752 345.000000 @@ -5460,12 +5558,12 @@ NO:1 NCO:1 - - + + NCO + NO2 [=] N2O + CO2 - 3.250000E+12 + 3.250000E+09 0 -705.000000 @@ -5474,12 +5572,12 @@ CO2:1 N2O:1 - - + + N + CO2 [=] NO + CO - 3.000000E+12 + 3.000000E+09 0 11300.000000 @@ -5488,12 +5586,12 @@ CO:1 NO:1 - - + + O + CH3 =] H + H2 + CO - 3.370000E+13 + 3.370000E+10 0 0.000000 @@ -5502,12 +5600,12 @@ H2:1 H:1 CO:1 - - + + O + C2H4 [=] H + CH2CHO - 6.700000E+06 + 6.700000E+03 1.8300000000000001 220.000000 @@ -5516,12 +5614,12 @@ H:1 CH2CHO:1 - - + + O + C2H5 [=] H + CH3CHO - 1.096000E+14 + 1.096000E+11 0 0.000000 @@ -5530,12 +5628,12 @@ H:1 CH3CHO:1 - - + + OH + HO2 [=] O2 + H2O - 5.000000E+15 + 5.000000E+12 0 17330.000000 @@ -5544,12 +5642,12 @@ H2O:1 O2:1 - - + + OH + CH3 =] H2 + CH2O - 8.000000E+09 + 8.000000E+06 0.5 -1755.000000 @@ -5558,17 +5656,17 @@ H2:1 CH2O:1 - - + + CH + H2 (+ M) [=] CH3 (+ M) - 1.970000E+12 + 1.970000E+09 0.42999999999999999 -370.000000 - 4.820000E+25 + 4.820000E+19 -2.7999999999999998 590.000000 @@ -5579,12 +5677,12 @@ CH3:1 - - + + CH2 + O2 =] 2 H + CO2 - 5.800000E+12 + 5.800000E+09 0 1500.000000 @@ -5593,12 +5691,12 @@ H:2 CO2:1 - - + + CH2 + O2 [=] O + CH2O - 2.400000E+12 + 2.400000E+09 0 1500.000000 @@ -5607,12 +5705,12 @@ CH2O:1 O:1 - - + + CH2 + CH2 =] 2 H + C2H2 - 2.000000E+14 + 2.000000E+11 0 10989.000000 @@ -5621,12 +5719,12 @@ H:2 C2H2:1 - - + + CH2(S) + H2O =] H2 + CH2O - 6.820000E+10 + 6.820000E+07 0.25 -935.000000 @@ -5635,12 +5733,12 @@ H2:1 CH2O:1 - - + + C2H3 + O2 [=] O + CH2CHO - 3.030000E+11 + 3.030000E+08 0.28999999999999998 11.000000 @@ -5649,12 +5747,12 @@ CH2CHO:1 O:1 - - + + C2H3 + O2 [=] HO2 + C2H2 - 1.337000E+06 + 1.337000E+03 1.6100000000000001 -384.000000 @@ -5663,12 +5761,12 @@ HO2:1 C2H2:1 - - + + O + CH3CHO [=] OH + CH2CHO - 5.840000E+12 + 5.840000E+09 0 1808.000000 @@ -5677,12 +5775,12 @@ CH2CHO:1 OH:1 - - + + O + CH3CHO =] OH + CH3 + CO - 5.840000E+12 + 5.840000E+09 0 1808.000000 @@ -5691,12 +5789,12 @@ CH3:1 CO:1 OH:1 - - + + O2 + CH3CHO =] HO2 + CH3 + CO - 3.010000E+13 + 3.010000E+10 0 39150.000000 @@ -5705,12 +5803,12 @@ CO:1 CH3:1 HO2:1 - - + + H + CH3CHO [=] CH2CHO + H2 - 2.050000E+09 + 2.050000E+06 1.1599999999999999 2405.000000 @@ -5719,12 +5817,12 @@ H2:1 CH2CHO:1 - - + + H + CH3CHO =] CH3 + H2 + CO - 2.050000E+09 + 2.050000E+06 1.1599999999999999 2405.000000 @@ -5733,12 +5831,12 @@ H2:1 CH3:1 CO:1 - - + + OH + CH3CHO =] CH3 + H2O + CO - 2.343000E+10 + 2.343000E+07 0.72999999999999998 -1113.000000 @@ -5747,12 +5845,12 @@ H2O:1 CH3:1 CO:1 - - + + HO2 + CH3CHO =] CH3 + H2O2 + CO - 3.010000E+12 + 3.010000E+09 0 11923.000000 @@ -5761,12 +5859,12 @@ CH3:1 CO:1 H2O2:1 - - + + CH3 + CH3CHO =] CH3 + CH4 + CO - 2.720000E+06 + 2.720000E+03 1.77 5920.000000 @@ -5775,17 +5873,17 @@ CO:1 CH3:1 CH4:1 - - + + H + CH2CO (+ M) [=] CH2CHO (+ M) - 4.865000E+11 + 4.865000E+08 0.42199999999999999 -1755.000000 - 1.012000E+42 + 1.012000E+36 -7.6299999999999999 3854.000000 @@ -5796,12 +5894,12 @@ CH2CHO:1 - - + + O + CH2CHO =] H + CH2 + CO2 - 1.500000E+14 + 1.500000E+11 0 0.000000 @@ -5810,12 +5908,12 @@ H:1 CH2:1 CO2:1 - - + + O2 + CH2CHO =] OH + CO + CH2O - 1.810000E+10 + 1.810000E+07 0 0.000000 @@ -5824,12 +5922,12 @@ CH2O:1 CO:1 OH:1 - - + + O2 + CH2CHO =] OH + 2 HCO - 2.350000E+10 + 2.350000E+07 0 0.000000 @@ -5838,12 +5936,12 @@ HCO:2 OH:1 - - + + H + CH2CHO [=] CH3 + HCO - 2.200000E+13 + 2.200000E+10 0 0.000000 @@ -5852,12 +5950,12 @@ CH3:1 HCO:1 - - + + H + CH2CHO [=] CH2CO + H2 - 1.100000E+13 + 1.100000E+10 0 0.000000 @@ -5866,12 +5964,12 @@ H2:1 CH2CO:1 - - + + OH + CH2CHO [=] H2O + CH2CO - 1.200000E+13 + 1.200000E+10 0 0.000000 @@ -5880,12 +5978,12 @@ H2O:1 CH2CO:1 - - + + OH + CH2CHO [=] HCO + CH2OH - 3.010000E+13 + 3.010000E+10 0 0.000000 @@ -5894,17 +5992,17 @@ CH2OH:1 HCO:1 - - + + CH3 + C2H5 (+ M) [=] C3H8 (+ M) - 9.430000E+12 + 9.430000E+09 0 0.000000 - 2.710000E+74 + 2.710000E+68 -16.82 13065.000000 @@ -5915,12 +6013,12 @@ C3H8:1 - - + + O + C3H8 [=] OH + C3H7 - 1.930000E+05 + 1.930000E+02 2.6800000000000002 3716.000000 @@ -5929,12 +6027,12 @@ C3H7:1 OH:1 - - + + H + C3H8 [=] C3H7 + H2 - 1.320000E+06 + 1.320000E+03 2.54 6756.000000 @@ -5943,12 +6041,12 @@ H2:1 C3H7:1 - - + + OH + C3H8 [=] C3H7 + H2O - 3.160000E+07 + 3.160000E+04 1.8 934.000000 @@ -5957,12 +6055,12 @@ C3H7:1 H2O:1 - - + + C3H7 + H2O2 [=] HO2 + C3H8 - 3.780000E+02 + 3.780000E-01 2.7200000000000002 1500.000000 @@ -5971,12 +6069,12 @@ HO2:1 C3H8:1 - - + + CH3 + C3H8 [=] C3H7 + CH4 - 9.030000E-01 + 9.030000E-04 3.6499999999999999 7154.000000 @@ -5985,17 +6083,17 @@ C3H7:1 CH4:1 - - + + CH3 + C2H4 (+ M) [=] C3H7 (+ M) - 2.550000E+06 + 2.550000E+03 1.6000000000000001 5700.000000 - 3.000000E+63 + 3.000000E+57 -14.6 18170.000000 @@ -6006,12 +6104,12 @@ C3H7:1 - - + + O + C3H7 [=] C2H5 + CH2O - 9.640000E+13 + 9.640000E+10 0 0.000000 @@ -6020,17 +6118,17 @@ CH2O:1 C2H5:1 - - + + H + C3H7 (+ M) [=] C3H8 (+ M) - 3.613000E+13 + 3.613000E+10 0 0.000000 - 4.420000E+61 + 4.420000E+55 -13.545 11357.000000 @@ -6041,12 +6139,12 @@ C3H8:1 - - + + H + C3H7 [=] CH3 + C2H5 - 4.060000E+06 + 4.060000E+03 2.1899999999999999 890.000000 @@ -6055,12 +6153,12 @@ C2H5:1 CH3:1 - - + + OH + C3H7 [=] C2H5 + CH2OH - 2.410000E+13 + 2.410000E+10 0 0.000000 @@ -6069,12 +6167,12 @@ CH2OH:1 C2H5:1 - - + + HO2 + C3H7 [=] O2 + C3H8 - 2.550000E+10 + 2.550000E+07 0.255 -943.000000 @@ -6083,12 +6181,12 @@ O2:1 C3H8:1 - - + + HO2 + C3H7 =] OH + C2H5 + CH2O - 2.410000E+13 + 2.410000E+10 0 0.000000 @@ -6097,12 +6195,12 @@ CH2O:1 C2H5:1 OH:1 - - + + CH3 + C3H7 [=] 2 C2H5 - 1.927000E+13 + 1.927000E+10 -0.32000000000000001 0.000000 diff --git a/test_problems/cxx_ex/silane.xml b/test_problems/cxx_ex/silane.xml index 49d3c6d5b..5ab6d2945 100644 --- a/test_problems/cxx_ex/silane.xml +++ b/test_problems/cxx_ex/silane.xml @@ -1,23 +1,29 @@ + - + Si H He H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6 H2SISIH2 SI3H8 SI2 SI3 + + 300.0 + 101325.0 + - + - + H:2 + TPIS78 @@ -32,9 +38,10 @@ - + H:1 + L 7/88 @@ -49,9 +56,10 @@ - + He:1 + 120186 @@ -66,9 +74,10 @@ - + H:4 Si:1 + 90784 @@ -83,9 +92,10 @@ - + Si:1 + J 3/67 @@ -100,9 +110,10 @@ - + H:1 Si:1 + 121986 @@ -117,9 +128,10 @@ - + H:2 Si:1 + 42489 @@ -134,9 +146,10 @@ - + H:3 Si:1 + 42489 @@ -151,9 +164,10 @@ - + H:4 Si:2 + 111191 @@ -168,9 +182,10 @@ - + H:6 Si:2 + 90784 @@ -185,9 +200,10 @@ - + H:4 Si:2 + 42489 @@ -202,9 +218,10 @@ - + H:8 Si:3 + 90784 @@ -219,9 +236,10 @@ - + Si:2 + 90784 @@ -236,9 +254,10 @@ - + Si:3 + J 3/67 @@ -255,12 +274,12 @@ - - + + SIH4 + H [=] SIH3 + H2 - 7.800000E+14 + 7.800000E+11 0 2260.000000 @@ -269,12 +288,12 @@ H2:1 SIH3:1 - - + + SIH4 + M [=] SIH3 + H + M - 3.910000E+15 + 3.910000E+12 0 89356.000000 @@ -283,12 +302,12 @@ H:1 SIH3:1 - - + + SIH3 + H [=] SIH2 + H2 - 7.800000E+14 + 7.800000E+11 0 2260.000000 @@ -297,12 +316,12 @@ H2:1 SIH2:1 - - + + SI + SI + M [=] SI2 + M - 2.470000E+16 + 2.470000E+10 0 1178.000000 @@ -311,12 +330,12 @@ SI2:1 - - + + SIH4 + SIH2 [=] H3SISIH + H2 - 1.300000E+13 + 1.300000E+10 0 0.000000 @@ -325,12 +344,12 @@ H2:1 H3SISIH:1 - - + + SIH + H2 [=] SIH2 + H - 4.800000E+14 + 4.800000E+11 0 23.640000 @@ -339,12 +358,12 @@ H:1 SIH2:1 - - + + SIH + SIH4 [=] H3SISIH + H - 1.600000E+14 + 1.600000E+11 0 0.000000 @@ -353,12 +372,12 @@ H:1 H3SISIH:1 - - + + SI + H2 [=] SIH + H - 1.500000E+15 + 1.500000E+12 0 31.800000 @@ -367,17 +386,17 @@ H:1 SIH:1 - - + + SIH4 (+ M) [=] SIH2 + H2 (+ M) - 3.119000E+09 + 3.119000E+09 1.669 54710.000000 - 5.214000E+29 + 5.214000E+26 -3.5449999999999999 57550.000000 @@ -388,17 +407,17 @@ H2:1 SIH2:1 - - + + H3SISIH (+ M) [=] H2SISIH2 (+ M) - 2.540000E+13 + 2.540000E+13 -0.22389999999999999 5381.000000 - 1.099000E+33 + 1.099000E+30 -5.7649999999999997 9152.000000 @@ -409,17 +428,17 @@ H2SISIH2:1 - - + + SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M) - 3.730000E+12 + 3.730000E+12 0.99199999999999999 50850.000000 - 4.360000E+76 + 4.360000E+73 -17.260000000000002 59303.000000 @@ -430,17 +449,17 @@ SIH4:1 H3SISIH:1 - - + + SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M) - 6.970000E+12 + 6.970000E+12 0.96909999999999996 52677.000000 - 1.730000E+69 + 1.730000E+66 -15.07 60491.000000 @@ -451,17 +470,17 @@ SI2H6:1 SIH2:1 - - + + SI2H6 (+ M) [=] H2 + H3SISIH (+ M) - 9.086000E+09 + 9.086000E+09 1.8340000000000001 54197.000000 - 1.945000E+44 + 1.945000E+41 -7.7720000000000002 59023.000000 @@ -472,17 +491,17 @@ H2:1 H3SISIH:1 - - + + SI2H6 (+ M) [=] SIH4 + SIH2 (+ M) - 1.810000E+10 + 1.810000E+10 1.7470000000000001 50203.000000 - 5.090000E+53 + 5.090000E+50 -10.369999999999999 56034.000000