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Add geometries for QUEST#2 (without comments)

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This commit is contained in:
Mickaël Véril 2020-08-28 14:09:43 +02:00
parent d57c6f918c
commit 1dcbcab424
13 changed files with 118 additions and 0 deletions
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static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz Normal file
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^1A^\prime,CC3
C -0.59080028 -0.36168618 0.00000000
C 0.63844091 0.44299839 0.00000000
C 1.83535092 -0.15278741 0.00000000
O -1.71276891 0.10153431 0.00000000
H -0.42659017 -1.45390030 0.00000000
H 0.52229692 1.51669338 0.00000000
H 2.75664742 0.40981367 0.00000000
H 1.91007339 -1.23298686 0.00000000

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static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz Normal file
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C 0.00000000 1.39250319 0.00000000
C -1.20594314 0.69625160 0.00000000
C -1.20594314 -0.69625160 0.00000000
C 0.00000000 -1.39250319 0.00000000
C 1.20594314 -0.69625160 0.00000000
C 1.20594314 0.69625160 0.00000000
H -2.14171677 1.23652075 0.00000000
H -2.14171677 -1.23652075 0.00000000
H 0.00000000 -2.47304151 0.00000000
H 2.14171677 -1.23652075 0.00000000
H 2.14171677 1.23652075 0.00000000
H 0.00000000 2.47304151 0.00000000

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static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz Normal file
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C 0.60673471 0.00000000 0.39936380
C -0.60673471 0.00000000 -0.39936380
C 1.84223863 0.00000000 -0.11897388
C -1.84223863 0.00000000 0.11897388
H 0.48033933 0.00000000 1.47579018
H -0.48033933 0.00000000 -1.47579018
H 1.99778057 0.00000000 -1.19009558
H -1.99778057 0.00000000 1.19009558
H 2.71819794 0.00000000 0.51257105
H -2.71819794 0.00000000 -0.51257105

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static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz Normal file
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C 0.00000000 0.00000000 0.62402126
C 0.00000000 0.00000000 -0.62402126

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static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz Normal file
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C 0.00000000 0.00000000 0.00000000
C 0.00000000 0.00000000 1.29831307
C 0.00000000 0.00000000 -1.29831307

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static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz Normal file
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C 0.00000000 0.66690396 0.00000000
C 0.00000000 -0.66690396 0.00000000
H 0.00000000 1.22952195 0.92229064
H 0.00000000 -1.22952195 0.92229064
H 0.00000000 1.22952195 -0.92229064
H 0.00000000 -1.22952195 -0.92229064

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static/data/structures/10/1021/acs/jctc/8b01205/formaldehyde.xyz Normal file
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C 0.00000000 0.00000000 -0.60298508
O 0.00000000 0.00000000 0.60539399
H 0.00000000 0.93467313 -1.18217476
H 0.00000000 -0.93467313 -1.18217476

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static/data/structures/10/1021/acs/jctc/8b01205/glyoxal.xyz Normal file
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C 0.64221096 0.40132913 0.00000000
C -0.64221096 -0.40132913 0.00000000
O 1.72290261 -0.13998423 0.00000000
O -1.72290261 0.13998423 0.00000000
H 0.50872597 1.49166188 0.00000000
H -0.50872597 -1.49166188 0.00000000

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static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz Normal file
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C -0.0001310 0.6729979 0.0000000
C 0.0001310 -0.6729979 0.0000000
C 1.2017199 1.4805689 0.0000000
C -1.2017199 -1.4805689 0.0000000
C 1.2017199 2.8212388 0.0000000
C -1.2017199 -2.8212388 0.0000000
H -0.9492399 1.2000629 0.0000000
H 0.9492399 -1.2000629 0.0000000
H 2.1457369 0.9483699 0.0000000
H -2.1457369 -0.9483699 0.0000000
H 0.2740430 3.3784027 0.0000000
H -0.2740430 -3.3784027 0.0000000
H 2.1225609 3.3850807 0.0000000
H -2.1225609 -3.3850807 0.0000000

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static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz Normal file
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C -0.94419297 0.00000000 -0.56740524
N -0.00286683 0.00000000 0.57183096
O 1.15791903 0.00000000 0.22993880
H -0.40928669 0.00000000 -1.51564611
H -1.57415127 0.88267715 -0.45733920
H -1.57415127 -0.88267715 -0.45733920

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static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz Normal file
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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/10/1021/acs/jctc/8b01205/pyrazine.xyz Normal file
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N -1.41089287 0.00000000 0.00000000
N 1.41089287 0.00000000 0.00000000
C -0.69592552 1.12814594 0.00000000
C -0.69592552 -1.12814594 0.00000000
C 0.69592552 1.12814594 0.00000000
C 0.69592552 -1.12814594 0.00000000
H -1.24480592 2.05718388 0.00000000
H -1.24480592 -2.05718388 0.00000000
H 1.24480592 2.05718388 0.00000000
H 1.24480592 -2.05718388 0.00000000

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static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz Normal file
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C 0.00000000 0.00000000 0.66705080
C 0.00000000 0.00000000 -0.66705080
N 0.00000000 0.63194945 0.34996078
N 0.00000000 -0.63194945 0.34996078
N 0.00000000 0.63194945 -0.34996078
N 0.00000000 -0.63194945 -0.34996078
H 0.00000000 0.00000000 1.23730854
H 0.00000000 0.00000000 -1.23730854