diff --git a/test_problems/diamondSurf/diamond_blessed.xml b/test_problems/diamondSurf/diamond_blessed.xml index 47da35476..176662f96 100644 --- a/test_problems/diamondSurf/diamond_blessed.xml +++ b/test_problems/diamondSurf/diamond_blessed.xml @@ -1,10 +1,11 @@ + - + H C - H H2 CH3 CH4 + H H2 CH3 CH4 1200.0 2666.4473684210525 @@ -15,7 +16,7 @@ - + H C C(d) @@ -26,9 +27,9 @@ - + - H C + H C c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B @@ -43,402 +44,402 @@ gas diamond - + - + C:1 - 298.14999999999998 - 0.0 - 0.0 - 0.0 + 298.14999999999998 + 0.0 + 0.0 + 0.0 - + H:1 - 298.14999999999998 - 51.700000000000003 - 19.5 - 0.0 + 298.14999999999998 + 51.700000000000003 + 19.5 + 0.0 - + H:1 - 298.14999999999998 - 46.100000000000001 - 19.899999999999999 - 0.0 + 298.14999999999998 + 46.100000000000001 + 19.899999999999999 + 0.0 - + H:2 - 298.14999999999998 - 11.4 - 21.0 - 0.0 + 298.14999999999998 + 11.4 + 21.0 + 0.0 - + H:4 C:1 - 298.14999999999998 - 26.899999999999999 - 40.299999999999997 - 0.0 + 298.14999999999998 + 26.899999999999999 + 40.299999999999997 + 0.0 - + H:3 C:1 - 298.14999999999998 - 65.799999999999997 - 40.100000000000001 - 0.0 + 298.14999999999998 + 65.799999999999997 + 40.100000000000001 + 0.0 - + H:3 C:1 - 298.14999999999998 - 53.299999999999997 - 38.899999999999999 - 0.0 + 298.14999999999998 + 53.299999999999997 + 38.899999999999999 + 0.0 - + C:0 - 298.14999999999998 - 90.0 - 18.399999999999999 - 0.0 + 298.14999999999998 + 90.0 + 18.399999999999999 + 0.0 - + H:2 C:1 - 298.14999999999998 - 40.899999999999999 - 26.899999999999999 - 0.0 + 298.14999999999998 + 40.899999999999999 + 26.899999999999999 + 0.0 - - + + c6HH + H [=] c6H* + H2 - 1.300000E+11 - 0.0 - 7.300000 + 1.300000E+11 + 0.0 + 7.300000 H:1 c6HH:1 H2:1 c6H*:1 - - + + c6H* + H [=] c6HH - 1.000000E+10 - 0.0 - 0.000000 + 1.000000E+10 + 0.0 + 0.000000 c6H*:1 H:1 c6HH:1 - - + + c6H* + CH3 [=] c6HM - 5.000000E+09 - 0.0 - 0.000000 + 5.000000E+09 + 0.0 + 0.000000 c6H*:1 CH3:1 c6HM:1 - - + + c6HM + H [=] c6*M + H2 - 1.300000E+11 - 0.0 - 7.300000 + 1.300000E+11 + 0.0 + 7.300000 H:1 c6HM:1 H2:1 c6*M:1 - - + + c6*M + H [=] c6HM - 1.000000E+10 - 0.0 - 0.000000 + 1.000000E+10 + 0.0 + 0.000000 H:1 c6*M:1 c6HM:1 - - + + c6HM + H [=] c6HM* + H2 - 2.800000E+04 - 0.0 - 7.700000 + 2.800000E+04 + 0.0 + 7.700000 H:1 c6HM:1 H2:1 c6HM*:1 - - + + c6HM* + H [=] c6HM - 1.000000E+10 - 0.0 - 0.000000 + 1.000000E+10 + 0.0 + 0.000000 c6HM*:1 H:1 c6HM:1 - - + + c6HM* [=] c6*M - 1.000000E+08 - 0.0 - 0.000000 + 1.000000E+08 + 0.0 + 0.000000 c6HM*:1 c6*M:1 - - + + c6HM* + H [=] c6H* + CH3 - 3.000000E+10 - 0.0 - 0.000000 + 3.000000E+10 + 0.0 + 0.000000 c6HM*:1 H:1 c6H*:1 CH3:1 - - + + c6HM* + H [=] c6B + H2 - 1.300000E+11 - 0.0 - 7.300000 + 1.300000E+11 + 0.0 + 7.300000 c6HM*:1 H:1 H2:1 c6B:1 - - + + c6*M + H [=] c6B + H2 - 2.800000E+04 - 2.0 - 7.700000 + 2.800000E+04 + 2.0 + 7.700000 H:1 c6*M:1 H2:1 c6B:1 - - + + c6HH + H [=] c6*H + H2 - 1.300000E+11 - 0.0 - 7.300000 + 1.300000E+11 + 0.0 + 7.300000 H:1 c6HH:1 H2:1 c6*H:1 - - + + c6*H + H [=] c6HH - 1.000000E+10 - 0.0 - 0.000000 + 1.000000E+10 + 0.0 + 0.000000 c6*H:1 H:1 c6HH:1 - - + + c6H* + H [=] c6** + H2 - 1.300000E+11 - 0.0 - 7.300000 + 1.300000E+11 + 0.0 + 7.300000 c6H*:1 H:1 H2:1 c6**:1 - - + + c6** + H [=] c6H* - 1.000000E+10 - 0.0 - 0.000000 + 1.000000E+10 + 0.0 + 0.000000 H:1 c6**:1 c6H*:1 - - + + c6*H + H [=] c6** + H2 - 4.500000E+03 - 2.0 - 5.000000 + 4.500000E+03 + 2.0 + 5.000000 c6*H:1 H:1 H2:1 c6**:1 - - + + c6** + H [=] c6*H - 1.000000E+10 - 0.0 - 0.000000 + 1.000000E+10 + 0.0 + 0.000000 H:1 c6**:1 c6*H:1 - - + + c6** + CH3 [=] c6*M - 5.000000E+09 - 0.0 - 0.000000 + 5.000000E+09 + 0.0 + 0.000000 CH3:1 c6**:1 c6*M:1 - - + + c6H* [=] c6*H - 1.000000E+08 - 0.0 - 0.000000 + 1.000000E+08 + 0.0 + 0.000000 c6H*:1 c6*H:1 - - + + c6B [=] c6HH + C(d) - 1.000000E+09 - 0.0 - 0.000000 + 1.000000E+09 + 0.0 + 0.000000 c6B:1