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Fix molecules metadata

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This commit is contained in:
Mickaël Véril 2020-09-28 16:13:00 +02:00
parent 9d046e1f01
commit 2e01ca99d2
5 changed files with 6 additions and 6 deletions
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4
static/data/structures/QUEST1/diazomethane.xyz
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@ -1,5 +1,5 @@
5 5
Diazomethane^1A_1,CC3,aug-cc-pVTZ Diazomethane,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.22149978 C 0.00000000 0.00000000 -1.22149978
N 0.00000000 0.00000000 0.07650786 N 0.00000000 0.00000000 0.07650786
N 0.00000000 0.00000000 1.21670126 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 H 0.00000000 -0.95185857 -1.71597520
5 5
Diazomethane^1A^\prime,CC3,aug-cc-pVTZ Diazomethane,^1A^\prime,CC3,aug-cc-pVTZ
C 0.95360965 0.00000000 -0.54711349 C 0.95360965 0.00000000 -0.54711349
N -0.00922733 0.00000000 0.44843717 N -0.00922733 0.00000000 0.44843717
N -1.19172700 0.00000000 0.28594082 N -1.19172700 0.00000000 0.28594082

2
static/data/structures/QUEST1/formamide.xyz
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6 6
Formamide^1A^\prime,CC3,aug-cc-pVTZ Formamide,^1A^\prime,CC3,aug-cc-pVTZ
C 0.00096902 0.00000000 0.41970790 C 0.00096902 0.00000000 0.41970790
O 1.20026470 0.00000000 0.23240841 O 1.20026470 0.00000000 0.23240841
N -0.93604058 0.00000000 -0.56208803 N -0.93604058 0.00000000 -0.56208803

2
static/data/structures/QUEST3/thiopropynal.xyz
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6 6
Thiopropynal,A^\prime,CC3,aug-cc-pVTZ Thiopropynal,^1A^\prime,CC3,aug-cc-pVTZ
C -0.00202635 0.00000000 -0.66279397 C -0.00202635 0.00000000 -0.66279397
C -1.20563726 0.00000000 0.08018483 C -1.20563726 0.00000000 0.08018483
C -2.25593316 0.00000000 0.68554269 C -2.25593316 0.00000000 0.68554269

2
static/data/structures/QUEST4/allyl.xyz
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8 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 0.00000000 0.43948555
C 0.00000000 1.22230000 -0.20491245 C 0.00000000 1.22230000 -0.20491245
C 0.00000000 -1.22230000 -0.20491245 C 0.00000000 -1.22230000 -0.20491245

2
static/data/structures/QUEST4/formylfluoride.xyz
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4 4
formylfluoride,A^\prime,CC3,aug-cc-pVTZ Formylfluoride,^1A^\prime,CC3,aug-cc-pVTZ
C 0.00283691 0.00000000 0.39858135 C 0.00283691 0.00000000 0.39858135
O 1.15027151 0.00000000 0.11794170 O 1.15027151 0.00000000 0.11794170
H -0.44369578 0.00000000 1.38983618 H -0.44369578 0.00000000 1.38983618