From faa9c054499180c50af4ffce5975f05284cd470c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 1 Sep 2020 18:12:16 +0200 Subject: [PATCH] Add QUEST#5 geometries --- static/data/structures/aza-naphthalene.xyz | 16 +++++++++++++++ static/data/structures/benzoquinone.xyz | 14 +++++++++++++ .../data/structures/cyclopentadienethione.xyz | 12 +++++++++++ static/data/structures/cyclopentadienone.xyz | 12 +++++++++++ static/data/structures/hexatriene.xyz | 16 +++++++++++++++ static/data/structures/maleimide.xyz | 12 +++++++++++ static/data/structures/naphthalene.xyz | 20 +++++++++++++++++++ static/data/structures/nitroxyl.xyz | 5 +++++ static/data/structures/streptocyanine-c3.xyz | 14 +++++++++++++ static/data/structures/streptocyanine-c5.xyz | 18 +++++++++++++++++ static/data/structures/thioacrolein.xyz | 10 ++++++++++ 11 files changed, 149 insertions(+) create mode 100644 static/data/structures/aza-naphthalene.xyz create mode 100644 static/data/structures/benzoquinone.xyz create mode 100644 static/data/structures/cyclopentadienethione.xyz create mode 100644 static/data/structures/cyclopentadienone.xyz create mode 100644 static/data/structures/hexatriene.xyz create mode 100644 static/data/structures/maleimide.xyz create mode 100644 static/data/structures/naphthalene.xyz create mode 100644 static/data/structures/nitroxyl.xyz create mode 100644 static/data/structures/streptocyanine-c3.xyz create mode 100644 static/data/structures/streptocyanine-c5.xyz create mode 100644 static/data/structures/thioacrolein.xyz diff --git a/static/data/structures/aza-naphthalene.xyz b/static/data/structures/aza-naphthalene.xyz new file mode 100644 index 00000000..da5e732d --- /dev/null +++ b/static/data/structures/aza-naphthalene.xyz @@ -0,0 +1,16 @@ +14 +^1A_g,CC3/cc-pVTZ +C 0.00000000 0.70770032 0.00000000 +C 0.00000000 -0.70770032 0.00000000 +C 2.25666080 0.70974464 0.00000000 +C -2.25666080 0.70974464 0.00000000 +C 2.25666080 -0.70974464 0.00000000 +C -2.25666080 -0.70974464 0.00000000 +N 1.15520116 1.42251481 0.00000000 +N -1.15520116 1.42251481 0.00000000 +N 1.15520116 -1.42251481 0.00000000 +N -1.15520116 -1.42251481 0.00000000 +H 3.19442032 1.24604053 0.00000000 +H -3.19442032 1.24604053 0.00000000 +H 3.19442032 -1.24604053 0.00000000 +H -3.19442032 -1.24604053 0.00000000 \ No newline at end of file diff --git a/static/data/structures/benzoquinone.xyz b/static/data/structures/benzoquinone.xyz new file mode 100644 index 00000000..eb5cd61e --- /dev/null +++ b/static/data/structures/benzoquinone.xyz @@ -0,0 +1,14 @@ +12 +^1A_g,CC3,aug-cc-pVTZ +C 1.43654376 0.00000000 0.00000000 +C -1.43654376 0.00000000 0.00000000 +C 0.67018012 1.26325165 0.00000000 +C 0.67018012 -1.26325165 0.00000000 +C -0.67018012 1.26325165 0.00000000 +C -0.67018012 -1.26325165 0.00000000 +O 2.65968513 0.00000000 0.00000000 +O -2.65968513 0.00000000 0.00000000 +H 1.25530716 2.17131386 0.00000000 +H 1.25530716 -2.17131386 0.00000000 +H -1.25530716 2.17131386 0.00000000 +H -1.25530716 -2.17131386 0.00000000 \ No newline at end of file diff --git a/static/data/structures/cyclopentadienethione.xyz b/static/data/structures/cyclopentadienethione.xyz new file mode 100644 index 00000000..db3d5ec4 --- /dev/null +++ b/static/data/structures/cyclopentadienethione.xyz @@ -0,0 +1,12 @@ +10 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.28955986 +C 0.00000000 1.18215089 -0.59082034 +C 0.00000000 -1.18215089 -0.59082034 +C 0.00000000 0.74411969 -1.86472487 +C 0.00000000 -0.74411969 -1.86472487 +S 0.00000000 0.00000000 1.92262669 +H 0.00000000 2.19382547 -0.22612803 +H 0.00000000 -2.19382547 -0.22612803 +H 0.00000000 1.34987932 -2.75652754 +H 0.00000000 -1.34987932 -2.75652754 \ No newline at end of file diff --git a/static/data/structures/cyclopentadienone.xyz b/static/data/structures/cyclopentadienone.xyz new file mode 100644 index 00000000..11ec8af7 --- /dev/null +++ b/static/data/structures/cyclopentadienone.xyz @@ -0,0 +1,12 @@ +10 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.76853878 +C 0.00000000 1.19974276 -0.13448057 +C 0.00000000 -1.19974276 -0.13448057 +C 0.00000000 0.74909075 -1.39624830 +C 0.00000000 -0.74909075 -1.39624830 +O 0.00000000 0.00000000 1.98144505 +H 0.00000000 2.21416694 0.22305399 +H 0.00000000 -2.21416694 0.22305399 +H 0.00000000 1.34284493 -2.29584273 +H 0.00000000 -1.34284493 -2.29584273 \ No newline at end of file diff --git a/static/data/structures/hexatriene.xyz b/static/data/structures/hexatriene.xyz new file mode 100644 index 00000000..1f268d0e --- /dev/null +++ b/static/data/structures/hexatriene.xyz @@ -0,0 +1,16 @@ +14 +^1A_g,CC3,aug-cc-pVTZ +C 0.60339339 0.29949761 0.00000000 +C -0.60339339 -0.29949761 0.00000000 +C 1.86027300 -0.41756279 0.00000000 +C -1.86027300 0.41756279 0.00000000 +C 3.06217998 0.17861930 0.00000000 +C -3.06217998 -0.17861930 0.00000000 +H 0.65325904 1.38424312 0.00000000 +H -0.65325904 -1.38424312 0.00000000 +H 1.80329639 -1.50000213 0.00000000 +H -1.80329639 1.50000213 0.00000000 +H 3.14885369 1.25746431 0.00000000 +H -3.14885369 -1.25746431 0.00000000 +H 3.97661154 -0.39587705 0.00000000 +H -3.97661154 0.39587705 0.00000000 \ No newline at end of file diff --git a/static/data/structures/maleimide.xyz b/static/data/structures/maleimide.xyz new file mode 100644 index 00000000..62321d23 --- /dev/null +++ b/static/data/structures/maleimide.xyz @@ -0,0 +1,12 @@ +10 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 1.15016879 0.13317038 +C 0.00000000 -1.15016879 0.13317038 +C 0.00000000 0.66791856 -1.28160874 +C 0.00000000 -0.66791856 -1.28160874 +N 0.00000000 0.00000000 0.91200910 +O 0.00000000 2.28979857 0.53524897 +O 0.00000000 -2.28979857 0.53524897 +H 0.00000000 0.00000000 1.91671213 +H 0.00000000 1.34909216 -2.11477390 +H 0.00000000 -1.34909216 -2.11477390 \ No newline at end of file diff --git a/static/data/structures/naphthalene.xyz b/static/data/structures/naphthalene.xyz new file mode 100644 index 00000000..4be96cac --- /dev/null +++ b/static/data/structures/naphthalene.xyz @@ -0,0 +1,20 @@ +18 +^1A_g,CC3/cc-pVTZ +C 0.00000000 0.70909494 0.00000000 +C 0.00000000 -0.70909494 0.00000000 +C 1.23710973 1.39618950 0.00000000 +C -1.23710973 1.39618950 0.00000000 +C 1.23710973 -1.39618950 0.00000000 +C -1.23710973 -1.39618950 0.00000000 +C 2.42344619 0.70691221 0.00000000 +C -2.42344619 0.70691221 0.00000000 +C 2.42344619 -0.70691221 0.00000000 +C -2.42344619 -0.70691221 0.00000000 +H 1.23239147 2.47628164 0.00000000 +H -1.23239147 2.47628164 0.00000000 +H 1.23239147 -2.47628164 0.00000000 +H -1.23239147 -2.47628164 0.00000000 +H 3.35966148 1.24119417 0.00000000 +H -3.35966148 1.24119417 0.00000000 +H 3.35966148 -1.24119417 0.00000000 +H -3.35966148 -1.24119417 0.00000000 \ No newline at end of file diff --git a/static/data/structures/nitroxyl.xyz b/static/data/structures/nitroxyl.xyz new file mode 100644 index 00000000..edfc1bd3 --- /dev/null +++ b/static/data/structures/nitroxyl.xyz @@ -0,0 +1,5 @@ +3 +^1A^\prime,CC3,aug-cc-pVTZ +O 0.11165478 0.00000000 1.14017824 +N -0.23694895 0.00000000 -0.01899356 +H 0.62529418 0.00000000 -0.62118467 \ No newline at end of file diff --git a/static/data/structures/streptocyanine-c3.xyz b/static/data/structures/streptocyanine-c3.xyz new file mode 100644 index 00000000..84e6570b --- /dev/null +++ b/static/data/structures/streptocyanine-c3.xyz @@ -0,0 +1,14 @@ +12 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.34618316 +C 0.00000000 1.18691749 -0.36461007 +C 0.00000000 -1.18691749 -0.36461007 +N 0.00000000 2.39335839 0.16339289 +N 0.00000000 -2.39335839 0.16339289 +H 0.00000000 0.00000000 1.42697001 +H 0.00000000 1.15616841 -1.44693238 +H 0.00000000 -1.15616841 -1.44693238 +H 0.00000000 3.21450444 -0.41770640 +H 0.00000000 -3.21450444 -0.41770640 +H 0.00000000 2.53317112 1.16129363 +H 0.00000000 -2.53317112 1.16129363 \ No newline at end of file diff --git a/static/data/structures/streptocyanine-c5.xyz b/static/data/structures/streptocyanine-c5.xyz new file mode 100644 index 00000000..f3bdfb14 --- /dev/null +++ b/static/data/structures/streptocyanine-c5.xyz @@ -0,0 +1,18 @@ +16 +^1A_1,CC3/cc-pVTZ +C 0.00000000 0.00000000 0.24795892 +C 0.00000000 1.23531029 -0.38408683 +C 0.00000000 -1.23531029 -0.38408683 +C 0.00000000 2.38992520 0.37451764 +C 0.00000000 -2.38992520 0.37451764 +N 0.00000000 3.62239341 -0.10342271 +N 0.00000000 -3.62239341 -0.10342271 +H 0.00000000 0.00000000 1.33181441 +H 0.00000000 1.29625530 -1.46127206 +H 0.00000000 -1.29625530 -1.46127206 +H 0.00000000 2.31129176 1.45253262 +H 0.00000000 -2.31129176 1.45253262 +H 0.00000000 4.41659809 0.51113834 +H 0.00000000 -4.41659809 0.51113834 +H 0.00000000 3.80023786 -1.09357830 +H 0.00000000 -3.80023786 -1.09357830 \ No newline at end of file diff --git a/static/data/structures/thioacrolein.xyz b/static/data/structures/thioacrolein.xyz new file mode 100644 index 00000000..b8ebaf32 --- /dev/null +++ b/static/data/structures/thioacrolein.xyz @@ -0,0 +1,10 @@ +8 +^1A^\prime,CC3,aug-cc-pVTZ +C 2.26325482 0.00000000 -0.46737002 +C 0.93372806 0.00000000 -0.65617151 +C 0.00471961 0.00000000 0.45188177 +S -1.62198503 0.00000000 0.30987938 +H 2.95091478 0.00000000 -1.29950822 +H 2.68266516 0.00000000 0.52991541 +H 0.51127228 0.00000000 -1.65069059 +H 0.46096733 0.00000000 1.43807578 \ No newline at end of file