Supporting information data

Ivanova, Bojidarka

Description

There theoretical quantum chemical output data on molecular optimization, NBO analysis, EOM-CCSD, Hirshfeld population analysis, Hirshfeld charges, and CM5 charges of mandelic acid and its Ag(I)-complex using crystallographic atomic coordinates and its dissociation products (.out).Experimental electronic absorption spectra of racemic mixture of mandelic acid (.csv).Experimental solid-state Fourier transform infrared spectra of AgI-complex of D,L-mandelic acid (.spc).Experimental ESI-MS spectrum of Ag(I)-complex of D,L-mandelic acid (.raw).Experimental electronic absorption spectrum of crystals of 4-Phenyl-pyridine (bis)mandelate (bis)mandelic acid (BI183.csv).Experimental solid-state Fourier transform infrared spectrum of 4-Phenyl-pyridine (bis)mandelate (bis)mandelic acid (BI183.spc).Experimental crystallographic datacollection file of 4-Phenyl-pyridine (bis)mandelate (bis)mandelic acid (BI183.p4p) (CCDC 822753).

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Mentions (0)

Metrics

Dataset Index

0.4

FAIR Score

79%

Citations

0

Mentions

0

Metrics Over Time

Publication Details

DOI

Publisher

Zenodo

License

Creative Commons Attribution 4.0 International

Assigned Domain

Subfield

Spectroscopy

Field

Chemistry

Domain

Physical Sciences

Confidence Score

49%

Source

Scholar Data Model

Normalization Factors

FT

63.46

CTw

1.00

MTw

1.00