Optimized geometries. (doi:10.7910/DVN/QEDEQV)

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Optimized geometries.

doi:10.7910/DVN/QEDEQV

Harvard Dataverse

2022-03-27

1

Morgante, Pierpaolo; Ludowieg, Herbert D.; Autschbach, Jochen, 2022, "Optimized geometries.", https://doi.org/10.7910/DVN/QEDEQV, Harvard Dataverse, V1

Optimized geometries.

doi:10.7910/DVN/QEDEQV

Morgante, Pierpaolo (The State University of New York at Buffalo)

Ludowieg, Herbert D. (The State University of New York at Buffalo)

Autschbach, Jochen (The State University of New York at Buffalo)

Harvard Dataverse

Morgante, Pierpaolo

Morgante, Pierpaolo

2022-03-14

https://doi.org/10.7910/DVN/QEDEQV

Chemistry, Computer and Information Science, Chemistry, Computer and Information Science

All geometries have been optimized with B3LYP-D3(BJ)/def2-TZVP in the gas phase using the Gaussian 16 program. All files are in .xyz format. The structures for d-glucose (molecule 8) and camphor (molecule 17) have been re-optimized with B3LYP-D3(BJ)/def2-TZVP using the C-PCM framework. Water and tetrachloromethane were used as solvents. The file solvent_geometries.txt includes the .xyz coordinates of the reoptimized structures.

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01_S_methyloxirane.xyz

chemical/x-xyz

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02_dimethylenespyropentane.xyz

chemical/x-xyz

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03_trispirononane.xyz

chemical/x-xyz

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04_BrClFmethane.xyz

chemical/x-xyz

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05_alphapinene.xyz

chemical/x-xyz

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06_betapinene.xyz

chemical/x-xyz

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07_transpinane.xyz

chemical/x-xyz

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08_d-glucose_conformer01.xyz

chemical/x-xyz

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08_d-glucose_conformer02.xyz

chemical/x-xyz

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08_d-glucose_conformer03.xyz

chemical/x-xyz

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09_L-alanine_conformer01.xyz

chemical/x-xyz

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09_L-alanine_conformer02.xyz

chemical/x-xyz

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10_L-serine_conformer01.xyz

chemical/x-xyz

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10_L-serine_conformer02.xyz

chemical/x-xyz

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10_L-serine_conformer03.xyz

chemical/x-xyz

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10_L-serine_conformer04.xyz

chemical/x-xyz

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10_L-serine_conformer05.xyz

chemical/x-xyz

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10_L-serine_conformer06.xyz

chemical/x-xyz

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11_L-cysteine_conformer01.xyz

chemical/x-xyz

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11_L-cysteine_conformer02.xyz

chemical/x-xyz

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11_L-cysteine_conformer03.xyz

chemical/x-xyz

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11_L-cysteine_conformer04.xyz

chemical/x-xyz

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11_L-cysteine_conformer05.xyz

chemical/x-xyz

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11_L-cysteine_conformer06.xyz

chemical/x-xyz

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12_L-valine_conformer01.xyz

chemical/x-xyz

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12_L-valine_conformer02.xyz

chemical/x-xyz

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12_L-valine_conformer03.xyz

chemical/x-xyz

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12_L-valine_conformer04.xyz

chemical/x-xyz

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12_L-valine_conformer05.xyz

chemical/x-xyz

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12_L-valine_conformer06.xyz

chemical/x-xyz

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12_L-valine_conformer07.xyz

chemical/x-xyz

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12_L-valine_conformer08.xyz

chemical/x-xyz

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13_p-fenchone.xyz

chemical/x-xyz

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14_bornylOAc.xyz

chemical/x-xyz

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15_2carene.xyz

chemical/x-xyz

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16_3carene.xyz

chemical/x-xyz

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17_camphor.xyz

chemical/x-xyz

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18_methylcyclopentanone_Boat.xyz

chemical/x-xyz

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18_methylcyclopentanone_Chair.xyz

chemical/x-xyz

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19_methylcyclohexanone_Boat.xyz

chemical/x-xyz

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19_methylcyclohexanone_Chair.xyz

chemical/x-xyz

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20_transdimethyltiirane.xyz

chemical/x-xyz

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21_phenylethanol_conformer01.xyz

chemical/x-xyz

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21_phenylethanol_conformer02.xyz

chemical/x-xyz

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21_phenylethanol_conformer03.xyz

chemical/x-xyz

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21_phenylethanol_conformer04.xyz

chemical/x-xyz

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21_phenylethanol_conformer05.xyz

chemical/x-xyz

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22_phenylethanamine_conformer01.xyz

chemical/x-xyz

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22_phenylethanamine_conformer02.xyz

chemical/x-xyz

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22_phenylethanamine_conformer03.xyz

chemical/x-xyz

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22_phenylethanamine_conformer04.xyz

chemical/x-xyz

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23_tartaric_acid_conformer01.xyz

chemical/x-xyz

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23_tartaric_acid_conformer02.xyz

chemical/x-xyz

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23_tartaric_acid_conformer03.xyz

chemical/x-xyz

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24_bromohexahelicene.xyz

chemical/x-xyz

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25_methylisochromane_Boat.xyz

chemical/x-xyz

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25_methylisochromane_Chair.xyz

chemical/x-xyz

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26_junionone_conformer01.xyz

chemical/x-xyz

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26_junionone_conformer02.xyz

chemical/x-xyz

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26_junionone_conformer03.xyz

chemical/x-xyz

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26_junionone_conformer04.xyz

chemical/x-xyz

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26_junionone_conformer05.xyz

chemical/x-xyz

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26_junionone_conformer06.xyz

chemical/x-xyz

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26_junionone_conformer07.xyz

chemical/x-xyz

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27_methylindane_Boat.xyz

chemical/x-xyz

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27_methylindane_Chair.xyz

chemical/x-xyz

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28_pantolactone_Boat.xyz

chemical/x-xyz

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28_pantolactone_Chair.xyz

chemical/x-xyz

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29_neopentane.xyz

chemical/x-xyz

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30_ibuprofen_conformer01.xyz

chemical/x-xyz

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30_ibuprofen_conformer02.xyz

chemical/x-xyz

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30_ibuprofen_conformer03.xyz

chemical/x-xyz

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30_ibuprofen_conformer04.xyz

chemical/x-xyz

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30_ibuprofen_conformer05.xyz

chemical/x-xyz

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30_ibuprofen_conformer06.xyz

chemical/x-xyz

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30_ibuprofen_conformer07.xyz

chemical/x-xyz

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30_ibuprofen_conformer08.xyz

chemical/x-xyz

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31_naproxen_conformer01.xyz

chemical/x-xyz

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31_naproxen_conformer02.xyz

chemical/x-xyz

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31_naproxen_conformer03.xyz

chemical/x-xyz

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31_naproxen_conformer04.xyz

chemical/x-xyz

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31_naproxen_conformer05.xyz

chemical/x-xyz

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31_naproxen_conformer06.xyz

chemical/x-xyz

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31_naproxen_conformer07.xyz

chemical/x-xyz

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32_FeComplex_conformer01.xyz

chemical/x-xyz

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32_FeComplex_conformer02.xyz

chemical/x-xyz

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33_NiComplex.xyz

chemical/x-xyz

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34_CuComplex.xyz

chemical/x-xyz

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35_ZrEnThind2Cl2.xyz

chemical/x-xyz

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36_RhEn3-lel2ob_conformer02.xyz

chemical/x-xyz

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36_RhEn3-lel3_conformer01.xyz

chemical/x-xyz

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36_RhEn3-lelob2_conformer03.xyz

chemical/x-xyz

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36_RhEn3-ob3_conformer04.xyz

chemical/x-xyz

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solvent_geometries.txt

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