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Add geometries for QUEST#4

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This commit is contained in:
Mickaël Véril 2020-08-31 17:22:15 +02:00
parent 25abbb58d9
commit 9a71e723d8
38 changed files with 204 additions and 0 deletions
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4
static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz Normal file
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^2\Sigma^+,CC3,aug-cc-pVTZ
Be 0.00000000 0.00000000 -0.94160200
F 0.00000000 0.00000000 0.41849000

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static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz Normal file
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^2A_2,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.43948555
C 0.00000000 1.22230000 -0.20491245
C 0.00000000 -1.22230000 -0.20491245
H 0.00000000 0.00000000 1.52163355
H 0.00000000 2.14865500 0.34693155
H 0.00000000 -2.14865500 0.34693155
H 0.00000000 1.27563400 -1.28433045
H 0.00000000 -1.27563400 -1.28433045

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static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz Normal file
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^2\Sigma^+,CC3,aug-cc-pVTZ
Be 0.00000000 0.00000000 0.13284452
H 0.00000000 0.00000000 -1.18792348

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static/data/structures/10/1021/acs/jctc/0c00227/bh2.xyz Normal file
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^2A_1,CC3,aug-cc-pVTZ
B 0.00000000 0.00000000 0.07929680
H 0.00000000 1.06427600 -0.43311221
H 0.00000000 -1.06427600 -0.43311221

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static/data/structures/10/1021/acs/jctc/0c00227/carbonylfluoride.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.16220675
O 0.00000000 0.00000000 -1.33601124
F 0.00000000 1.05970360 0.61386164
F 0.00000000 -1.05970360 0.61386164

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static/data/structures/10/1021/acs/jctc/0c00227/ccl2.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.85155553
Cl 0.00000000 1.40422788 0.14606856
Cl 0.00000000 -1.40422788 0.14606856

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static/data/structures/10/1021/acs/jctc/0c00227/cclf.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
C 0.15756826 0.00000000 0.78301862
F 1.14821011 0.00000000 -0.05593339
Cl -1.30577836 0.00000000 -0.17368824

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static/data/structures/10/1021/acs/jctc/0c00227/cf2.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.60416558
F 0.00000000 1.03089339 0.19110948
F 0.00000000 -1.03089339 0.19110948

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static/data/structures/10/1021/acs/jctc/0c00227/ch.xyz Normal file
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^2\Pi,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.08596945
H 0.00000000 0.00000000 1.02362355

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static/data/structures/10/1021/acs/jctc/0c00227/ch3.xyz Normal file
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^2A_2^{\prime\prime},CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 1.07623800
H 0.00000000 0.93205000 -0.53811900
H 0.00000000 -0.93205000 -0.53811900

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static/data/structures/10/1021/acs/jctc/0c00227/cn.xyz Normal file
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^2\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.62947686
N 0.00000000 0.00000000 0.53943315

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static/data/structures/10/1021/acs/jctc/0c00227/cno.xyz Normal file
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^2\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.32654521
N 0.00000000 0.00000000 -0.11854721
O 0.00000000 0.00000000 1.09900979

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static/data/structures/10/1021/acs/jctc/0c00227/co+.xyz Normal file
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^2\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.63672810
O 0.00000000 0.00000000 0.47769790

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static/data/structures/10/1021/acs/jctc/0c00227/con.xyz Normal file
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,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.29152344
O 0.00000000 0.00000000 -0.10824635
N 0.00000000 0.00000000 1.23042072

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static/data/structures/10/1021/acs/jctc/0c00227/difluorodiazirine.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.08087430
F 0.00000000 1.09051409 -0.83454859
F 0.00000000 -1.09051409 -0.83454859
N 0.63703539 0.00000000 1.16718935
N -0.63703539 0.00000000 1.16718935

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static/data/structures/10/1021/acs/jctc/0c00227/f2bo.xyz Normal file
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^2B_2,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 1.40369556
B 0.00000000 0.00000000 0.04064956
F 0.00000000 1.14531900 -0.60266944
F 0.00000000 -1.14531900 -0.60266944

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static/data/structures/10/1021/acs/jctc/0c00227/f2bs.xyz Normal file
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^2B_2,CC3,aug-cc-pVTZ
S 0.00000000 0.00000000 1.40211314
B 0.00000000 0.00000000 -0.39374086
F 0.00000000 1.13333500 -1.06571186
F 0.00000000 -1.13333500 -1.06571186

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static/data/structures/10/1021/acs/jctc/0c00227/formylfluoride.xyz Normal file
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A^\prime,CC3,aug-cc-pVTZ
C 0.00283691 0.00000000 0.39858135
O 1.15027151 0.00000000 0.11794170
H -0.44369578 0.00000000 1.38983618
F -0.97395764 0.00000000 -0.52586324

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static/data/structures/10/1021/acs/jctc/0c00227/h2bo.xyz Normal file
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^2B_2,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 0.62104383
B 0.00000000 0.00000000 -0.67276117
H 0.00000000 1.04973300 -1.25364516
H 0.00000000 -1.04973300 -1.25364516

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static/data/structures/10/1021/acs/jctc/0c00227/h2po.xyz Normal file
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^2A^\prime,CC3,aug-cc-pVTZ
P 0.00000000 0.46444181 -0.05297517
O 0.00000000 -1.03672337 0.03017006
H 1.10122600 1.08986752 0.57463978
H -1.10122600 1.08986752 0.57463978

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static/data/structures/10/1021/acs/jctc/0c00227/h2ps.xyz Normal file
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^2A^\prime,CC3,aug-cc-pVTZ
P 0.00000000 0.96307350 -0.05698841
S 0.00000000 -1.02505786 0.01104311
H 1.07826500 1.46018038 0.70055526
H -1.07826500 1.46018038 0.70055526

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static/data/structures/10/1021/acs/jctc/0c00227/hccl.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
H -0.99521495 0.00000000 -0.07579894
Cl 1.20948440 0.00000000 -0.22892822
C -0.21426945 0.00000000 0.69937099

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static/data/structures/10/1021/acs/jctc/0c00227/hcf.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
C -0.07176217 0.00000000 0.63710012
F 0.98159185 0.00000000 -0.14610981
H -0.90982968 0.00000000 -0.09634648

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static/data/structures/10/1021/acs/jctc/0c00227/hco.xyz Normal file
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^2A^\prime,CC3,aug-cc-pVTZ
H 0.00000000 -1.34960560 0.73977971
C 0.00000000 -0.62073003 -0.10078798
O 0.00000000 0.55073296 0.02900217

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static/data/structures/10/1021/acs/jctc/0c00227/hcp.xyz Normal file
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^1\Sigma^+,CC3,aug-cc-pVTZ
H 0.00000000 0.00000000 -2.13306279
C 0.00000000 0.00000000 -1.06730620
P 0.00000000 0.00000000 0.48367655

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static/data/structures/10/1021/acs/jctc/0c00227/hoc.xyz Normal file
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^2A^\prime,CC3,aug-cc-pVTZ
H 0.00000000 0.96311826 0.79827222
O 0.00000000 0.51048596 -0.06819948
C 0.00000000 -0.76131950 0.02386051

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static/data/structures/10/1021/acs/jctc/0c00227/hpo.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
H 0.16758321 0.00000000 0.07446965
P -0.42637671 0.00000000 1.40304419
O 0.75879350 0.00000000 2.32248616

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static/data/structures/10/1021/acs/jctc/0c00227/hps.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
H -1.35616985 0.00000000 1.25042461
P 0.04823017 0.00000000 0.96611112
S 0.04205367 0.00000000 -0.98309574

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static/data/structures/10/1021/acs/jctc/0c00227/hsif.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
Si -0.03406915 0.00000000 0.88506555
F 1.19059667 0.00000000 -0.17953987
H -1.15652752 0.00000000 -0.15212868

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static/data/structures/10/1021/acs/jctc/0c00227/nco.xyz Normal file
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^2\Pi,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 -1.26655156
C 0.00000000 0.00000000 -0.03830257
O 0.00000000 0.00000000 1.13756443

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static/data/structures/10/1021/acs/jctc/0c00227/nh2.xyz Normal file
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^2B_1,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 0.04231680
H 0.00000000 0.42445251 -0.29398220
H 0.00000000 -0.42445251 -0.29398220

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static/data/structures/10/1021/acs/jctc/0c00227/nitromethyl.xyz Normal file
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^2B_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.36748442
N 0.00000000 0.00000000 0.04599858
O 0.00000000 -1.09389200 0.60907358
O 0.00000000 1.09389200 0.60907358
H 0.00000000 0.96128400 -1.84479843
H 0.00000000 -0.96128400 -1.84479843

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static/data/structures/10/1021/acs/jctc/0c00227/no.xyz Normal file
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^2\Pi,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 -0.61265537
O 0.00000000 0.00000000 0.53636163

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static/data/structures/10/1021/acs/jctc/0c00227/oh.xyz Normal file
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^2\Pi,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 -0.05749385
H 0.00000000 0.00000000 0.91246915

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static/data/structures/10/1021/acs/jctc/0c00227/ph2.xyz Normal file
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^2B_1,CC3,aug-cc-pVTZ
P 0.00000000 0.00000000 0.06047247
H 0.00000000 1.01549100 -0.92925852
H 0.00000000 -1.01549100 -0.92925852

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static/data/structures/10/1021/acs/jctc/0c00227/sicl2.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
Si 0.00000000 0.00000000 -0.94473119
Cl 0.00000000 1.61089231 0.37899364
Cl 0.00000000 -1.61089231 0.37899364

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static/data/structures/10/1021/acs/jctc/0c00227/silylidene.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.10883755
Si 0.00000000 0.00000000 0.60851638
H 0.00000000 0.90452009 -1.70868401
H 0.00000000 -0.90452009 -1.70868401

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static/data/structures/10/1021/acs/jctc/0c00227/vinyl.xyz Normal file
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^2A^{\prime\prime},CC3,aug-cc-pVTZ
C 0.00000000 0.61791845 -0.02277127
C 0.00000000 -0.68764125 0.08366330
H 0.00000000 1.26171515 0.84563482
H 0.00000000 1.10470574 -0.99484421
H 0.00000000 -1.53624338 -0.57582160