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Add QUEST#5 geometries

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This commit is contained in:
Mickaël Véril 2020-09-01 18:12:16 +02:00
parent d337def426
commit faa9c05449
11 changed files with 149 additions and 0 deletions
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16
static/data/structures/aza-naphthalene.xyz Normal file
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^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

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static/data/structures/benzoquinone.xyz Normal file
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^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
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H 1.25530716 -2.17131386 0.00000000
H -1.25530716 2.17131386 0.00000000
H -1.25530716 -2.17131386 0.00000000

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static/data/structures/cyclopentadienethione.xyz Normal file
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^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

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static/data/structures/cyclopentadienone.xyz Normal file
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^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
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H 0.00000000 1.34284493 -2.29584273
H 0.00000000 -1.34284493 -2.29584273

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static/data/structures/hexatriene.xyz Normal file
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^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
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H 3.14885369 1.25746431 0.00000000
H -3.14885369 -1.25746431 0.00000000
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H -3.97661154 0.39587705 0.00000000

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static/data/structures/maleimide.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 1.15016879 0.13317038
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H 0.00000000 -1.34909216 -2.11477390

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static/data/structures/naphthalene.xyz Normal file
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^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
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C -2.42344619 0.70691221 0.00000000
C 2.42344619 -0.70691221 0.00000000
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H 1.23239147 2.47628164 0.00000000
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H 1.23239147 -2.47628164 0.00000000
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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

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static/data/structures/nitroxyl.xyz Normal file
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@ -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

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static/data/structures/streptocyanine-c3.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.34618316
C 0.00000000 1.18691749 -0.36461007
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N 0.00000000 -2.39335839 0.16339289
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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

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static/data/structures/streptocyanine-c5.xyz Normal file
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^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
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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

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static/data/structures/thioacrolein.xyz Normal file
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^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
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H 0.51127228 0.00000000 -1.65069059
H 0.46096733 0.00000000 1.43807578