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Added geometries

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This commit is contained in:
Anthony Scemama 2021-06-21 14:02:06 +02:00
parent 798c9f16a1
commit 1c6a896a41
12 changed files with 166 additions and 0 deletions
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14
geometries/benzene.xyz Normal file
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Benzene,^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

13
geometries/cyclopentadiene.xyz Normal file
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Cyclopentadiene,^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

11
geometries/furan.xyz Normal file
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Furan,^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

11
geometries/imidazole.xyz Normal file
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9
Imidazole,^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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geometries/pyrazine.xyz Normal file
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10
Pyrazine,^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
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
10
Pyrazine,^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

12
geometries/pyridazine.xyz Normal file
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10
Pyridazine,^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

13
geometries/pyridine.xyz Normal file
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Pyridine,^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

12
geometries/pyrimidine.xyz Normal file
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Pyrimidine,^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

12
geometries/pyrrole.xyz Normal file
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10
Pyrrole,^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

21
geometries/tetrazine.xyz Normal file
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8
Tetrazine,^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 1.26054332
C 0.00000000 0.00000000 -1.26054332
N 0.00000000 1.19421138 0.66133002
N 0.00000000 -1.19421138 0.66133002
N 0.00000000 1.19421138 -0.66133002
N 0.00000000 -1.19421138 -0.66133002
H 0.00000000 0.00000000 2.33817427
H 0.00000000 0.00000000 -2.33817427
8
Tetrazine,^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

11
geometries/thiophene.xyz Normal file
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9
Thiophene,^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

11
geometries/triazine.xyz Normal file
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9
Triazine,^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