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Add metadatas for QUEST#2 geometries

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This commit is contained in:
Mickaël Véril 2020-08-28 15:04:40 +02:00
parent 4dc8acdef2
commit ed4091eb13
14 changed files with 14 additions and 14 deletions
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2
static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz
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@ -1,5 +1,5 @@
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^1A^\prime,CC3
^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

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static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz
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@ -1,5 +1,5 @@
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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

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static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz
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@ -1,3 +1,3 @@
1
^1S
Be 0.00000000 0.00000000 0.00000000

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static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz
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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

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static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz
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@ -1,4 +1,4 @@
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^1\Sigma_g^+,CC3,aug-cc-pVTZ
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
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@ -1,5 +1,5 @@
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^1\Sigma_g^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.00000000
C 0.00000000 0.00000000 1.29831307
C 0.00000000 0.00000000 -1.29831307

2
static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz
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@ -1,5 +1,5 @@
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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

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static/data/structures/10/1021/acs/jctc/8b01205/formaldehyde.xyz
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@ -1,5 +1,5 @@
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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

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static/data/structures/10/1021/acs/jctc/8b01205/glyoxal.xyz
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@ -1,5 +1,5 @@
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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

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static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz
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@ -1,5 +1,5 @@
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^1A_g,CCSD(T),aug-cc-pVTZ
C -0.0001310 0.6729979 0.0000000
C 0.0001310 -0.6729979 0.0000000
C 1.2017199 1.4805689 0.0000000

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static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz
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@ -1,5 +1,5 @@
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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

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static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
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
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@ -1,5 +1,5 @@
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^1A_g,,CC3,aug-cc-pVTZ
N -1.41089287 0.00000000 0.00000000
N 1.41089287 0.00000000 0.00000000
C -0.69592552 1.12814594 0.00000000

2
static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz
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^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.66705080
C 0.00000000 0.00000000 -0.66705080
N 0.00000000 0.63194945 0.34996078