diff --git a/static/data/structures/QUEST1/diazomethane.xyz b/static/data/structures/QUEST1/diazomethane.xyz index 6a683c41..705ebd69 100644 --- a/static/data/structures/QUEST1/diazomethane.xyz +++ b/static/data/structures/QUEST1/diazomethane.xyz @@ -1,5 +1,5 @@ 5 -Diazomethane^1A_1,CC3,aug-cc-pVTZ +Diazomethane,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.22149978 N 0.00000000 0.00000000 0.07650786 N 0.00000000 0.00000000 1.21670126 @@ -7,7 +7,7 @@ H 0.00000000 0.95185857 -1.71597520 H 0.00000000 -0.95185857 -1.71597520 5 -Diazomethane^1A^\prime,CC3,aug-cc-pVTZ +Diazomethane,^1A^\prime,CC3,aug-cc-pVTZ C 0.95360965 0.00000000 -0.54711349 N -0.00922733 0.00000000 0.44843717 N -1.19172700 0.00000000 0.28594082 diff --git a/static/data/structures/QUEST1/formamide.xyz b/static/data/structures/QUEST1/formamide.xyz index 525a7c82..65aaa6b5 100644 --- a/static/data/structures/QUEST1/formamide.xyz +++ b/static/data/structures/QUEST1/formamide.xyz @@ -1,5 +1,5 @@ 6 -Formamide^1A^\prime,CC3,aug-cc-pVTZ +Formamide,^1A^\prime,CC3,aug-cc-pVTZ C 0.00096902 0.00000000 0.41970790 O 1.20026470 0.00000000 0.23240841 N -0.93604058 0.00000000 -0.56208803 diff --git a/static/data/structures/QUEST3/thiopropynal.xyz b/static/data/structures/QUEST3/thiopropynal.xyz index d8ace733..f4fff0f2 100644 --- a/static/data/structures/QUEST3/thiopropynal.xyz +++ b/static/data/structures/QUEST3/thiopropynal.xyz @@ -1,5 +1,5 @@ 6 -Thiopropynal,A^\prime,CC3,aug-cc-pVTZ +Thiopropynal,^1A^\prime,CC3,aug-cc-pVTZ C -0.00202635 0.00000000 -0.66279397 C -1.20563726 0.00000000 0.08018483 C -2.25593316 0.00000000 0.68554269 diff --git a/static/data/structures/QUEST4/allyl.xyz b/static/data/structures/QUEST4/allyl.xyz index 36af0c83..c8cefb4e 100644 --- a/static/data/structures/QUEST4/allyl.xyz +++ b/static/data/structures/QUEST4/allyl.xyz @@ -1,5 +1,5 @@ 8 -allyl,^2A_2,CC3,aug-cc-pVTZ +Allyl,^2A_2,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.43948555 C 0.00000000 1.22230000 -0.20491245 C 0.00000000 -1.22230000 -0.20491245 diff --git a/static/data/structures/QUEST4/formylfluoride.xyz b/static/data/structures/QUEST4/formylfluoride.xyz index eb0ae51b..67e5c18d 100644 --- a/static/data/structures/QUEST4/formylfluoride.xyz +++ b/static/data/structures/QUEST4/formylfluoride.xyz @@ -1,5 +1,5 @@ 4 -formylfluoride,A^\prime,CC3,aug-cc-pVTZ +Formylfluoride,^1A^\prime,CC3,aug-cc-pVTZ C 0.00283691 0.00000000 0.39858135 O 1.15027151 0.00000000 0.11794170 H -0.44369578 0.00000000 1.38983618