diff --git a/test_problems/silane_equil/silane.xml b/test_problems/silane_equil/silane.xml index a64f8192a..49d3c6d5b 100644 --- a/test_problems/silane_equil/silane.xml +++ b/test_problems/silane_equil/silane.xml @@ -1,480 +1,496 @@ - - - - - 300 - 1 - H2:1.0 - - + + Si H He - + H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6 - H2SISIH2 SI3H8 SI2 SI3 - - - - + H2SISIH2 SI3H8 SI2 SI3 + + + - - + + - - - TPIS78 - H:2 + + + H:2 - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, - 2.015720940E-08, -7.376117610E-12, -9.179351730E+02, - 6.830102380E-01 - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, - -1.795663940E-10, 2.002553760E-14, -9.501589220E+02, - -3.205023310E+00 - + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01, + + + + 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00, - - - L 7/88 - H:1 + + + H:1 - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, - 2.300816320E-18, -9.277323320E-22, 2.547365990E+04, - -4.466828530E-01 - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, - -4.735152350E-18, 4.981973570E-22, 2.547365990E+04, - -4.466829140E-01 - + + + 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, + -9.277323320E-22, 2.547365990E+04, -4.466828530E-01, + + + + 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, + 4.981973570E-22, 2.547365990E+04, -4.466829140E-01, - - - 120186 - He:1 + + + He:1 - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, - 9.153488000E-01 - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, - 9.153489000E-01 - + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 9.153488000E-01, + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 9.153489000E-01, - - - 90784 - Si:1 H:4 + + + H:4 Si:1 - - - 1.451640400E+00, 1.398736300E-02, -4.234563900E-06, - -2.360614200E-09, 1.371208900E-12, 3.113410500E+03, - 1.232185500E+01 - - - 7.935938000E-01, 1.767189900E-02, -1.139800900E-05, - 3.599260400E-09, -4.524157100E-13, 3.198212700E+03, - 1.524225700E+01 - + + + 1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09, + 1.371208900E-12, 3.113410500E+03, 1.232185500E+01, + + + + 7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09, + -4.524157100E-13, 3.198212700E+03, 1.524225700E+01, - - - J 3/67 - Si:1 + + + Si:1 - - - 3.179353700E+00, -2.764699200E-03, 4.478403800E-06, - -3.283317700E-09, 9.121363100E-13, 5.333903200E+04, - 2.727320400E+00 - - - 2.650601400E+00, -3.576385200E-04, 2.959229300E-07, - -7.280482900E-11, 5.796332900E-15, 5.343705400E+04, - 5.220405700E+00 - + + + 3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09, + 9.121363100E-13, 5.333903200E+04, 2.727320400E+00, + + + + 2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11, + 5.796332900E-15, 5.343705400E+04, 5.220405700E+00, - - - 121986 - Si:1 H:1 + + + H:1 Si:1 - - - 3.836010000E+00, -2.702657000E-03, 6.849070000E-06, - -5.424184000E-09, 1.472131000E-12, 4.507593000E+04, - 9.350778000E-01 - - - 3.110430000E+00, 1.094946000E-03, 2.898629000E-08, - -2.745104000E-10, 7.051799000E-14, 4.516898000E+04, - 4.193487000E+00 - + + + 3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09, + 1.472131000E-12, 4.507593000E+04, 9.350778000E-01, + + + + 3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10, + 7.051799000E-14, 4.516898000E+04, 4.193487000E+00, - - - 42489 - Si:1 H:2 + + + H:2 Si:1 - - - 3.475092000E+00, 2.139338000E-03, 7.672306000E-07, - 5.217668000E-10, -9.898824000E-13, 3.147397000E+04, - 4.436585000E+00 - - - 4.142390000E+00, 2.150191000E-03, -2.190730000E-07, - -2.073725000E-10, 4.741018000E-14, 3.110484000E+04, - 2.930745000E-01 - + + + 3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10, + -9.898824000E-13, 3.147397000E+04, 4.436585000E+00, + + + + 4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10, + 4.741018000E-14, 3.110484000E+04, 2.930745000E-01, - - - 42489 - Si:1 H:3 + + + H:3 Si:1 - - - 2.946733000E+00, 6.466764000E-03, 5.991653000E-07, - -2.218413000E-09, 3.052670000E-13, 2.270173000E+04, - 7.347948000E+00 - - - 5.015906000E+00, 3.732750000E-03, -3.609053000E-07, - -3.729193000E-10, 8.468490000E-14, 2.190233000E+04, - -4.291368000E+00 - + + + 2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09, + 3.052670000E-13, 2.270173000E+04, 7.347948000E+00, + + + + 5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10, + 8.468490000E-14, 2.190233000E+04, -4.291368000E+00, - - - 111191 - H:4 Si:2 + + + H:4 Si:2 - - - 3.698707000E+00, 1.870180000E-02, -1.430704000E-05, - 6.005836000E-09, -1.116293000E-12, 3.590825000E+04, - 8.825191000E+00 - - - 1.127202000E+01, 2.538145000E-03, -2.998472000E-07, - -9.465367000E-11, 1.855053000E-14, 3.297169000E+04, - -3.264598000E+01 - + + + 3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09, + -1.116293000E-12, 3.590825000E+04, 8.825191000E+00, + + + + 1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11, + 1.855053000E-14, 3.297169000E+04, -3.264598000E+01, - - - 90784 - Si:2 H:6 + + + H:6 Si:2 - - - 6.734798300E-01, 4.093153100E-02, -4.484125500E-05, - 2.995223200E-08, -8.901085400E-12, 7.932787500E+03, - 1.862740300E+01 - - - 3.407493600E+00, 2.720647900E-02, -1.771320400E-05, - 5.639117700E-09, -7.137868200E-13, 7.532184200E+03, - 6.132175400E+00 - + + + 6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08, + -8.901085400E-12, 7.932787500E+03, 1.862740300E+01, + + + + 3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09, + -7.137868200E-13, 7.532184200E+03, 6.132175400E+00, - - - 42489 - Si:2 H:4 + + + H:4 Si:2 - - - 5.133186000E+00, 1.252855000E-02, -4.620421000E-07, - -6.606075000E-09, 2.864345000E-12, 2.956915000E+04, - 7.605133000E-01 - - - 8.986817000E+00, 5.405047000E-03, -5.214022000E-07, - -5.313742000E-10, 1.188727000E-13, 2.832748000E+04, - -2.004478000E+01 - + + + 5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09, + 2.864345000E-12, 2.956915000E+04, 7.605133000E-01, + + + + 8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10, + 1.188727000E-13, 2.832748000E+04, -2.004478000E+01, - - - 90784 - Si:3 H:8 + + + H:8 Si:3 - - - 7.719684600E-01, 6.344274000E-02, -7.672610900E-05, - 5.454371500E-08, -1.661172900E-11, 1.207126300E+04, - 2.153250700E+01 - - - 6.093334100E+00, 3.658011200E-02, -2.389236100E-05, - 7.627193200E-09, -9.676938400E-13, 1.129720500E+04, - -2.747565400E+00 - + + + 7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08, + -1.661172900E-11, 1.207126300E+04, 2.153250700E+01, + + + + 6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09, + -9.676938400E-13, 1.129720500E+04, -2.747565400E+00, - - - 90784 - Si:2 + + + Si:2 - - - 2.967197600E+00, 6.311955800E-03, -1.097079000E-05, - 8.927868000E-09, -2.787368900E-12, 6.987073800E+04, - 9.278950300E+00 - - - 4.144677900E+00, 6.523467700E-04, -5.010852000E-07, - 1.806284300E-10, -2.516111100E-14, 6.969470700E+04, - 3.862736600E+00 - + + + 2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09, + -2.787368900E-12, 6.987073800E+04, 9.278950300E+00, + + + + 4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10, + -2.516111100E-14, 6.969470700E+04, 3.862736600E+00, - - - J 3/67 - Si:3 + + + Si:3 - - - 4.597912900E+00, 1.071527400E-02, -1.610042200E-05, - 1.096920700E-08, -2.783287500E-12, 7.476632400E+04, - 3.442167100E+00 - - - 7.421336000E+00, -1.170994800E-04, 8.982077500E-08, - 7.193596400E-12, -2.567083700E-15, 7.414669900E+04, - -1.036527400E+01 - + + + 4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08, + -2.783287500E-12, 7.476632400E+04, 3.442167100E+00, + + + + 7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12, + -2.567083700E-15, 7.414669900E+04, -1.036527400E+01, + - - - - - + + SIH4 + H [=] SIH3 + H2 - SIH4:1 H:1 - SIH3:1 H2:1 - - 7.8e+14 0 2260 + + + 7.800000E+14 + 0 + 2260.000000 + + SIH4:1 H:1 + H2:1 SIH3:1 - - + + SIH4 + M [=] SIH3 + H + M - SIH4:1 - SIH3:1 H:1 - - 3.91e+15 0 89356 + + + 3.910000E+15 + 0 + 89356.000000 + + SIH4:1 + H:1 SIH3:1 - - + + SIH3 + H [=] SIH2 + H2 - SIH3:1 H:1 - SIH2:1 H2:1 - - 7.8e+14 0 2260 + + + 7.800000E+14 + 0 + 2260.000000 + + H:1 SIH3:1 + H2:1 SIH2:1 - - + + SI + SI + M [=] SI2 + M - SI:1 SI:1 - SI2:1 - - 2.47e+16 0 1178 + + + 2.470000E+16 + 0 + 1178.000000 + + SI:2 + SI2:1 - - + + SIH4 + SIH2 [=] H3SISIH + H2 - SIH4:1 SIH2:1 - H3SISIH:1 H2:1 - - 1.3e+13 0 0 + + + 1.300000E+13 + 0 + 0.000000 + + SIH4:1 SIH2:1 + H2:1 H3SISIH:1 - - + + SIH + H2 [=] SIH2 + H - SIH:1 H2:1 - SIH2:1 H:1 - - 4.8e+14 0 23.64 + + + 4.800000E+14 + 0 + 23.640000 + + H2:1 SIH:1 + H:1 SIH2:1 - - + + SIH + SIH4 [=] H3SISIH + H - SIH:1 SIH4:1 - H3SISIH:1 H:1 - - 1.6e+14 0 0 + + + 1.600000E+14 + 0 + 0.000000 + + SIH4:1 SIH:1 + H:1 H3SISIH:1 - - + + SI + H2 [=] SIH + H - SI:1 H2:1 - SIH:1 H:1 - - 1.5e+15 0 31.8 + + + 1.500000E+15 + 0 + 31.800000 + + H2:1 SI:1 + H:1 SIH:1 - - + + SIH4 (+ M) [=] SIH2 + H2 (+ M) - SIH4:1 - SIH2:1 H2:1 - - 3.119e+09 1.669 54710 - 5.214e+29 -3.545 57550 - -0.4984 888.3 209.4 2760 - - SI2H6:4 SIH4:4 - + + + 3.119000E+09 + 1.669 + 54710.000000 + + + 5.214000E+29 + -3.5449999999999999 + 57550.000000 + + SI2H6:4 SIH4:4 + -0.4984 888.3 209.4 2760 + SIH4:1 + H2:1 SIH2:1 - - + + H3SISIH (+ M) [=] H2SISIH2 (+ M) - H3SISIH:1 - H2SISIH2:1 - - 2.54e+13 -0.2239 5381 - 1.099e+33 -5.765 9152 - -0.4202 214.5 103 136.3 - - SI2H6:4 SIH4:4 - + + + 2.540000E+13 + -0.22389999999999999 + 5381.000000 + + + 1.099000E+33 + -5.7649999999999997 + 9152.000000 + + SI2H6:4 SIH4:4 + -0.4202 214.5 103 136.3 + H3SISIH:1 + H2SISIH2:1 - - + + SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M) - SI3H8:1 - SIH4:1 H3SISIH:1 - - 3.73e+12 0.992 50850 - 4.36e+76 -17.26 59303 - 0.4157 365.3 3102 9.724 - - SI2H6:4 SIH4:4 - + + + 3.730000E+12 + 0.99199999999999999 + 50850.000000 + + + 4.360000E+76 + -17.260000000000002 + 59303.000000 + + SI2H6:4 SIH4:4 + 0.4157 365.3 3102 9.724 + SI3H8:1 + SIH4:1 H3SISIH:1 - - + + SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M) - SI3H8:1 - SIH2:1 SI2H6:1 - - 6.97e+12 0.9691 52677 - 1.73e+69 -15.07 60491 - -3.47e-05 442 2412 128.3 - - SI2H6:4 SIH4:4 - + + + 6.970000E+12 + 0.96909999999999996 + 52677.000000 + + + 1.730000E+69 + -15.07 + 60491.000000 + + SI2H6:4 SIH4:4 + -3.47e-05 442 2412 128.3 + SI3H8:1 + SI2H6:1 SIH2:1 - - + + SI2H6 (+ M) [=] H2 + H3SISIH (+ M) - SI2H6:1 - H2:1 H3SISIH:1 - - 9.086e+09 1.834 54197 - 1.945e+44 -7.772 59023 - -0.1224 793.3 2400 11.39 - - SI2H6:4 SIH4:4 - + + + 9.086000E+09 + 1.8340000000000001 + 54197.000000 + + + 1.945000E+44 + -7.7720000000000002 + 59023.000000 + + SI2H6:4 SIH4:4 + -0.1224 793.3 2400 11.39 + SI2H6:1 + H2:1 H3SISIH:1 - - + + SI2H6 (+ M) [=] SIH4 + SIH2 (+ M) - SI2H6:1 - SIH4:1 SIH2:1 - - 1.81e+10 1.747 50203 - 5.09e+53 -10.37 56034 - 4.375e-05 438.5 2726 438.2 - - SI2H6:4 SIH4:4 - + + + 1.810000E+10 + 1.7470000000000001 + 50203.000000 + + + 5.090000E+53 + -10.369999999999999 + 56034.000000 + + SI2H6:4 SIH4:4 + 4.375e-05 438.5 2726 438.2 + SI2H6:1 + SIH4:1 SIH2:1 - \ No newline at end of file +