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Add XYZ files for QUEST#1

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This commit is contained in:
Mickaël Véril 2020-08-26 18:48:34 +02:00
parent d200c10080
commit d57c6f918c
18 changed files with 167 additions and 5 deletions
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9
static/data/structures/10/1021/acs/jctc/8b00406/acetaldehyde.xyz Normal file
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7
^1A^\prime,CC3,aug-cc-pVTZ
C -0.00124094 0.00000000 0.46104598
C -0.93054640 0.00000000 -0.71424991
O 1.20624568 0.00000000 0.38083840
H -0.49162964 0.00000000 1.44957198
H -1.57671241 0.87868017 -0.66257994
H -1.57671241 -0.87868017 -0.66257994
H -0.37065389 0.00000000 -1.64609256

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static/data/structures/10/1021/acs/jctc/8b00406/acetylene.xyz Normal file
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^1\Sigma_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.60351788
C 0.00000000 0.00000000 -0.60351788
H 0.00000000 0.00000000 1.66166429
H 0.00000000 0.00000000 -1.66166429
4
^1A_u,CC3,aug-cc-pVTZ
C 0.68564316 0.00000000 -0.00976886
C -0.68564316 0.00000000 0.00976886
H 1.28028433 0.00000000 0.90426692
H -1.28028433 0.00000000 -0.90426692
4
^1A_2,CC3,aug-cc-pVTZ
C 0.00000000 0.67117931 -0.06205209
C 0.00000000 -0.67117931 -0.06205209
H 0.00000000 1.41439715 0.73888624
H 0.00000000 -1.41439715 0.73888624

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static/data/structures/10/1021/acs/jctc/8b00406/ammonia.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
N 0.06775910 0.00000000 0.00000000
H -0.31382291 0.46874559 -0.81189118
H -0.31382291 -0.93749118 0.00000000
H -0.31382291 0.46874559 0.81189118

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static/data/structures/10/1021/acs/jctc/8b00406/carbon_monoxide.xyz Normal file
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^1\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.66116488
O 0.00000000 0.00000000 0.47237899

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static/data/structures/10/1021/acs/jctc/8b00406/cyclopropene.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.88277808
C 0.00000000 0.64836859 0.47986540
C 0.00000000 -0.64836859 0.47986540
H 0.91153656 0.00000000 -1.47048371
H -0.91153656 0.00000000 -1.47048371
H 0.00000000 1.57612532 1.01642650
H 0.00000000 -1.57612532 1.01642650

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static/data/structures/10/1021/acs/jctc/8b00406/diazomethane.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.22149978
N 0.00000000 0.00000000 0.07650786
N 0.00000000 0.00000000 1.21670126
H 0.00000000 0.95185857 -1.71597520
H 0.00000000 -0.95185857 -1.71597520
5
^1A^\prime,CC3,aug-cc-pVTZ
C 0.95360965 0.00000000 -0.54711349
N -0.00922733 0.00000000 0.44843717
N -1.19172700 0.00000000 0.28594082
H 1.98060759 0.00000000 -0.23482722
H 0.63562410 0.00000000 -1.57896028

4
static/data/structures/10/1021/acs/jctc/8b00406/dinitrogen.xyz Normal file
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2
^1\Sigma_g,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 0.55038998
N 0.00000000 0.00000000 -0.55038998

8
static/data/structures/10/1021/acs/jctc/8b00406/ethylene.xyz Normal file
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@ -0,0 +1,8 @@
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^1A_g,CC3,aug-cc-pVTZ
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/8b00406/formaldehyde.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
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
4
^1A^\prime,CC3,aug-cc-pVTZ
C -0.05261453 0.00000000 0.67243114
O 0.01051633 0.00000000 -0.65237250
H 0.22637595 0.93521292 1.15609813
H 0.22637595 -0.93521292 1.15609813

8
static/data/structures/10/1021/acs/jctc/8b00406/formamide.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
C 0.00096902 0.00000000 0.41970790
O 1.20026470 0.00000000 0.23240841
N -0.93604058 0.00000000 -0.56208803
H -0.44521509 0.00000000 1.42281192
H -0.64165073 0.00000000 -1.52189729
H -1.91365033 0.00000000 -0.34413091

4
static/data/structures/10/1021/acs/jctc/8b00406/hydrogen_chloride.xyz Normal file
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^1\Sigma^+,CC3,aug-cc-pVTZ
Cl 0.00000000 0.00000000 -0.01317536
H 0.00000000 0.00000000 1.26199843

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static/data/structures/10/1021/acs/jctc/8b00406/ketene.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.29547953
C 0.00000000 0.00000000 0.01851350
O 0.00000000 0.00000000 1.18357846
H 0.00000000 0.93893013 -1.81881376
H 0.00000000 -0.93893013 -1.81881376
5
^1A^\prime,CC3,aug-cc-pVTZ
C 1.08114240 0.00000000 -0.49243496
C 0.00212157 0.00000000 0.44202910
O -1.18382434 0.00000000 0.24863171
H 0.86575253 0.00000000 -1.55412662
H 2.09666784 0.00000000 -0.14102122

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static/data/structures/10/1021/acs/jctc/8b00406/methanimine.xyz Normal file
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^1A^\prime,CC3,aug-cc-pVTZ
C 0.05660421 0.00000000 0.58786894
N 0.05696070 0.00000000 -0.68622506
H -0.84213766 0.00000000 1.20280208
H 1.00795114 0.00000000 1.10806523
H -0.89936939 0.00000000 -1.03833820

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static/data/structures/10/1021/acs/jctc/8b00406/nitrosomethane.xyz Normal file
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@ -0,0 +1,17 @@
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^1A^\prime,CC3,aug-cc-pVTZ
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
6
^1A^\prime,CC3,aug-cc-pVTZ
C 0.98589034 0.00000000 -0.56111355
N 0.00337982 0.00000000 0.54265012
O -1.20082518 0.00000000 0.25241483
H 1.97171497 0.00000000 -0.11162916
H 0.83869903 0.89412308 -1.16936112
H 0.83869903 -0.89412308 -1.16936112

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static/data/structures/10/1021/acs/jctc/8b00406/streptocyanine-c1.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.42592856
N 0.00000000 1.16113896 -0.17770068
N 0.00000000 -1.16113896 -0.17770068
H 0.00000000 0.00000000 1.50517557
H 0.00000000 1.25403524 -1.18203359
H 0.00000000 -1.25403524 -1.18203359
H 0.00000000 2.00776527 0.36724478
H 0.00000000 -2.00776527 0.36724478

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static/data/structures/10/1021/acs/jctc/8b00406/thioformaldehyde.xyz Normal file
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@ -0,0 +1,13 @@
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.10427274
S 0.00000000 0.00000000 0.51463116
H 0.00000000 0.91895736 -1.67756323
H 0.00000000 -0.91895736 -1.67756323
4
^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.16554829
S 0.00000000 0.00000000 0.54355587
H 0.00000000 0.93470789 -1.70347110
H 0.00000000 -0.93470789 -1.70347110

5
static/data/structures/10/1021/acs/jctc/8b00406/water.xyz Normal file
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^1A_1,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 -0.06990256
H 0.00000000 0.75753241 0.51843495
H 0.00000000 -0.75753241 0.51843495

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static/data/structures/water.xyz
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@ -1,5 +0,0 @@
3
1 1 A_1 C_2V,CC3,aug-cc-pVTZ
H 0.7493682 0.0000000 0.4424329
O 0.0000000 0.0000000 -0.1653507
H -0.7493682 0.0000000 0.4424329