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Add geometries for QUEST#3

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This commit is contained in:
Mickaël Véril 2020-08-30 17:36:26 +02:00
parent ed4091eb13
commit 7280632d77
27 changed files with 295 additions and 0 deletions
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12
static/data/structures/10/1021/acs/jctc/9b01216/acetone.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.09952607
C 0.00000000 1.28064878 -0.69726875
C 0.00000000 -1.28064878 -0.69726875
O 0.00000000 0.00000000 1.31378347
H 0.00000000 2.13623936 -0.02743854
H 0.00000000 -2.13623936 -0.02743854
H 0.87875832 1.31458483 -1.34408516
H -0.87875832 1.31458483 -1.34408516
H 0.87875832 -1.31458483 -1.34408516
H -0.87875832 -1.31458483 -1.34408516

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static/data/structures/10/1021/acs/jctc/9b01216/acrolein.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
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/9b01216/benzene.xyz Normal file
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^1A_{1g},CC3,aug-cc-pVTZ
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/9b01216/butadiene.xyz Normal file
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^1A_g,CC3,aug-cc-pVTZ
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/9b01216/cyanoacetylene.xyz Normal file
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^1\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.90038216
C 0.00000000 0.00000000 -0.69160236
C 0.00000000 0.00000000 0.68200486
N 0.00000000 0.00000000 1.84519972
H 0.00000000 0.00000000 -2.96138090
5
^1A^\prime,aug-cc-pVTZ
C 1.05523849 0.00000000 1.49112124
C -0.03865253 0.00000000 0.70447126
C -0.33671613 0.00000000 -0.60620783
N -0.73955561 0.00000000 -1.72593604
H 1.00940477 0.00000000 2.57857037

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static/data/structures/10/1021/acs/jctc/9b01216/cyanoformaldehyde.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
C -0.48452250 0.00000000 -0.64836291
C -0.00577977 0.00000000 0.73832485
N 0.33957439 0.00000000 1.84587767
O 0.26900027 0.00000000 -1.58931955
H -1.57272638 0.00000000 -0.75442506

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static/data/structures/10/1021/acs/jctc/9b01216/cyanogen.xyz Normal file
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^1\Sigma_g^+,CC3,aug-cc-pVTZ
0.00000000 0.00000000 0.69005726
C 0.00000000 0.00000000 -0.69005726
N 0.00000000 0.00000000 1.85097785
N 0.00000000 0.00000000 -1.85097785
4
^1\Sigma_g^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.64974555
C 0.00000000 0.00000000 -0.64974555
N 0.00000000 0.00000000 1.88631863
N 0.00000000 0.00000000 -1.88631863

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static/data/structures/10/1021/acs/jctc/9b01216/cyclopentadiene.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.23358114
C 0.00000000 1.17587987 -0.30094937
C 0.00000000 -1.17587987 -0.30094937
C 0.00000000 0.73298691 0.97248442
C 0.00000000 -0.73298691 0.97248442
H 0.87912477 0.00000000 -1.88606325
H -0.87912477 0.00000000 -1.88606325
H 0.00000000 2.20428981 -0.62504626
H 0.00000000 -2.20428981 -0.62504626
H 0.00000000 1.34683318 1.85927632
H 0.00000000 -1.34683318 1.85927632

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static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenethione.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.66798433 -1.51647332
C 0.00000000 -0.66798433 -1.51647332
C 0.00000000 0.00000000 -0.26053106
S 0.00000000 0.00000000 1.36433357
H 0.00000000 1.57574861 -2.09085356
H 0.00000000 -1.57574861 -2.09085356

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static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenone.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.67465769 -0.98919371
C 0.00000000 -0.67465769 -0.98919371
C 0.00000000 0.00000000 0.27419081
O 0.00000000 0.00000000 1.47813364
H 0.00000000 1.54938521 -1.61758804
H 0.00000000 -1.54938521 -1.61758804

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static/data/structures/10/1021/acs/jctc/9b01216/diacetylene.xyz Normal file
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^1\Sigma_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.68500773
C 0.00000000 0.00000000 -0.68500773
C 0.00000000 0.00000000 1.89682740
C 0.00000000 0.00000000 -1.89682740
H 0.00000000 0.00000000 2.95779899
H 0.00000000 0.00000000 -2.95779899

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static/data/structures/10/1021/acs/jctc/9b01216/furan.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 1.09204092 -0.31777753
C 0.00000000 -1.09204092 -0.31777753
C 0.00000000 0.71623383 0.98604985
C 0.00000000 -0.71623383 0.98604985
O 0.00000000 0.00000000 -1.13214994
H 0.00000000 2.04440888 -0.81369302
H 0.00000000 -2.04440888 -0.81369302
H 0.00000000 1.37146217 1.83713421
H 0.00000000 -1.37146217 1.83713421

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static/data/structures/10/1021/acs/jctc/9b01216/glyoxal.xyz Normal file
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^1A_g,CC3,aug-cc-pVTZ
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/9b01216/imidazole.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
C 0.22047002 1.09013818 0.00000000
C -0.80762172 -0.85908302 0.00000000
C 0.55119348 -1.02135132 0.00000000
N -1.00726640 0.50226832 0.00000000
N 1.18649703 0.20152884 0.00000000
H 0.34661972 2.15771096 0.00000000
H -1.89181141 0.97423200 0.00000000
H -1.62120791 -1.55873998 0.00000000
H 1.10425494 -1.94208619 0.00000000

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static/data/structures/10/1021/acs/jctc/9b01216/isobutene.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 1.43296298
C 0.00000000 0.00000000 0.09753414
C 0.00000000 1.26946740 -0.70106844
C 0.00000000 -1.26946740 -0.70106844
H 0.00000000 0.92525791 1.99336457
H 0.00000000 -0.92525791 1.99336457
H 0.00000000 2.14791527 -0.05599757
H 0.00000000 -2.14791527 -0.05599757
H 0.87857701 1.31414761 -1.34985792
H -0.87857701 1.31414761 -1.34985792
H 0.87857701 -1.31414761 -1.34985792
H -0.87857701 -1.31414761 -1.34985792

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static/data/structures/10/1021/acs/jctc/9b01216/methylenecyclopropene.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.28317798
C 0.00000000 0.00000000 1.61261370
C 0.00000000 0.66169883 -0.99787773
C 0.00000000 -0.66169883 -0.99787773
H 0.00000000 1.57106116 -1.56779476
H 0.00000000 -1.57106116 -1.56779476
H 0.00000000 0.92783298 2.16226244
H 0.00000000 -0.92783298 2.16226244

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static/data/structures/10/1021/acs/jctc/9b01216/propynal.xyz Normal file
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^1A^\prime,CC3,aug-CC-pVTZ
C -0.41302871 0.00000000 -0.73502918
C -0.09458282 0.00000000 0.67642536
C 0.12575216 0.00000000 1.86611591
O 0.42410376 0.00000000 -1.61202369
H -1.48546959 0.00000000 -0.96717057
H 0.33881211 0.00000000 2.90440602

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static/data/structures/10/1021/acs/jctc/9b01216/pyrazine.xyz Normal file
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^1A_g,CC3,aug-CC-pVTZ
C 0.00000000 1.12814594 0.69592552
C 0.00000000 -1.12814594 0.69592552
C 0.00000000 1.12814594 -0.69592552
C 0.00000000 -1.12814594 -0.69592552
N 0.00000000 0.00000000 1.41089287
N 0.00000000 0.00000000 -1.41089287
H 0.00000000 2.05718388 1.24480592
H 0.00000000 -2.05718388 1.24480592
H 0.00000000 2.05718388 -1.24480592
H 0.00000000 -2.05718388 -1.24480592

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static/data/structures/10/1021/acs/jctc/9b01216/pyridazine.xyz Normal file
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^1A_1,CC3,aug-CC-pVTZ
C 0.00000000 0.68872866 -1.22532499
C 0.00000000 -0.68872866 -1.22532499
C 0.00000000 1.31909012 0.01859220
C 0.00000000 -1.31909012 0.01859220
N 0.00000000 0.66797114 1.18061915
N 0.00000000 -0.66797114 1.18061915
H 0.00000000 2.39613649 0.10212978
H 0.00000000 -2.39613649 0.10212978
H 0.00000000 1.26479437 -2.13770502
H 0.00000000 -1.26479437 -2.13770502

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static/data/structures/10/1021/acs/jctc/9b01216/pyridine.xyz Normal file
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^1A_1,CC3,aug-CC-pVTZ
C 0.00000000 0.00000000 -1.40999871
C 0.00000000 1.19326807 -0.69888375
C 0.00000000 -1.19326807 -0.69888375
C 0.00000000 1.13984027 0.69147391
C 0.00000000 -1.13984027 0.69147391
N 0.00000000 0.00000000 1.39056622
H 0.00000000 0.00000000 -2.49052765
H 0.00000000 2.14723447 -1.20454196
H 0.00000000 -2.14723447 -1.20454196
H 0.00000000 2.05352021 1.27183287
H 0.00000000 -2.05352021 1.27183287

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static/data/structures/10/1021/acs/jctc/9b01216/pyrimidine.xyz Normal file
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^1A_1,CC3,aug-CC-pVTZ
C 0.00000000 0.00000000 1.27806007
C 0.00000000 0.00000000 -1.37803506
C 0.00000000 1.18150751 -0.65019687
C 0.00000000 -1.18150751 -0.65019687
N 0.00000000 1.19707397 0.68591814
N 0.00000000 -1.19707397 0.68591814
H 0.00000000 0.00000000 2.35896752
H 0.00000000 0.00000000 -2.45602226
H 0.00000000 2.14395798 -1.14488415
H 0.00000000 -2.14395798 -1.14488415

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static/data/structures/10/1021/acs/jctc/9b01216/pyrrole.xyz Normal file
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^1A_1,CC3,aug-CC-pVTZ
C 0.00000000 1.12145687 0.33167012
C 0.00000000 -1.12145687 0.33167012
C 0.00000000 0.71210775 -0.98166028
C 0.00000000 -0.71210775 -0.98166028
N 0.00000000 0.00000000 1.11621673
H 0.00000000 0.00000000 2.11807071
H 0.00000000 2.10426476 0.76640842
H 0.00000000 -2.10426476 0.76640842
H 0.00000000 1.35853844 -1.84067536
H 0.00000000 -1.35853844 -1.84067536

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static/data/structures/10/1021/acs/jctc/9b01216/tetrazine.xyz Normal file
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^1A_g,CC3,aug-CC-pVTZ
C 0.00000000 0.00000000 1.26054332
C 0.00000000 0.00000000 -1.26054332
N 1.19421138 0.00000000 0.66133002
N -1.19421138 0.00000000 0.66133002
N 1.19421138 0.00000000 -0.66133002
N -1.19421138 0.00000000 -0.66133002
H 0.00000000 0.00000000 2.33817427
H 0.00000000 0.00000000 -2.33817427

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static/data/structures/10/1021/acs/jctc/9b01216/thioacetone.xyz Normal file
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^1A_1,CC3,aug-CC-pVTZ
C 0.00000000 0.00000000 0.36235955
C 0.00000000 1.26230829 1.16781524
C 0.00000000 -1.26230829 1.16781524
S 0.00000000 0.00000000 -1.26960357
H 0.00000000 2.14109996 0.52965672
H 0.00000000 -2.14109996 0.52965672
H 0.87787737 1.28379569 1.81884557
H -0.87787737 1.28379569 1.81884557
H 0.87787737 -1.28379569 1.81884557
H -0.87787737 -1.28379569 1.81884557

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static/data/structures/10/1021/acs/jctc/9b01216/thiophene.xyz Normal file
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^1A_1,CC3,aug-CC-pVTZ
C 0.00000000 1.23479556 -0.05216852
C 0.00000000 -1.23479556 -0.05216852
C 0.00000000 0.71106451 -1.31393498
C 0.00000000 -0.71106451 -1.31393498
S 0.00000000 0.00000000 1.14964115
H 0.00000000 2.27031849 0.23589289
H 0.00000000 -2.27031849 0.23589289
H 0.00000000 1.31638150 -2.20544335
H 0.00000000 -1.31638150 -2.20544335

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static/data/structures/10/1021/acs/jctc/9b01216/thiopropynal.xyz Normal file
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A^\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
S 1.49185792 0.00000000 -0.00438674
H -0.12201234 0.00000000 -1.74026373
H -3.16296081 0.00000000 1.23407793

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static/data/structures/10/1021/acs/jctc/9b01216/triazine.xyz Normal file
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^1A_1^\prime,CC3,aug-CC-pVTZ
C 0.00000000 -1.11875858 -0.64591557
C 0.00000000 0.00000000 1.29183114
C 0.00000000 1.11875858 -0.64591557
N 0.00000000 -1.18866290 0.68627484
N 0.00000000 1.18866290 0.68627484
N 0.00000000 0.00000000 -1.37254969
H 0.00000000 2.05477770 -1.18632646
H 0.00000000 -2.05477770 -1.18632646
H 0.00000000 0.00000000 2.37265291