RECOMMENDED README FILE FOR DIGITAL.CSIC DATASETS




GENERAL INFORMATION

1. Title of Dataset: Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs


2. Authors: Gómez Rodríguez, Sandra; Martín Santa Daría, Alberto; González Sánchez, Lola


3. Date of data collection: 2023


4. Date of data publication on repository: 2023


5. Geographic location of data collection <latitude, longitude, or city/region, Country, continent as appropriate>:  not applicable


6. Information about funding sources that supported the collection of the data (including research project reference/acronym): MCIN/AEI/10.13039/501100011033 PID2020-113147GA-I00.


7. Recommended citation for this dataset: https://doi.org/10.1039/D3CP03656A




SHARING/ACCESS/CONTEXT INFORMATION

1. Usage Licenses/restrictions placed on the data (please indicate if different data files have different usage license): CC-BY


2. Links to publications/other research outputs that cite the data: 


3. Links to publications/other research outputs that use the data:


4. Links to other publicly accessible locations of the data: 


5. Links/relationships to ancillary data sets: 


6. Was data derived from another source? If so, please add link where such work is located:




DATA & FILE OVERVIEW

1. File List: 
coronene_initconds
freq_circumcoronene.molden
freq_coronene.molden
QuanDyn/
QuanDyn/coronene/
QuanDyn/coronene/fromS3.inp
QuanDyn/coronene/fromS5.inp
QuanDyn/coronene/fromS4.inp
QuanDyn/coronene/fromS2.inp
QuanDyn/coronene/fromS6.inp
QuanDyn/coronene/newlvc.op
QuanDyn/coronene/fromS7.inp
QuanDyn/coronene/fromS8.inp
QuanDyn/coronene/fromS1.inp
QuanDyn/circumcoronene/
QuanDyn/circumcoronene/fromS3.inp
QuanDyn/circumcoronene/fromS5.inp
QuanDyn/circumcoronene/fromS4.inp
QuanDyn/circumcoronene/fromS2.inp
QuanDyn/circumcoronene/fromS6.inp
QuanDyn/circumcoronene/newlvc.op
QuanDyn/circumcoronene/fromS7.inp
QuanDyn/circumcoronene/fromS8.inp
QuanDyn/circumcoronene/fromS1.inp



2. Relationship between files, if important: 


3. Additional related data collected that was not included in the current data package: 


4. Are there multiple versions of the dataset? If so, please indicate where they are located:



METHODOLOGICAL INFORMATION

1. Description of methods used for collection/generation of data: computational data  (electronic structure and quantum dynamics methods)


2. Methods for processing the data: not applicable


3. Instrument- or software-specific information needed to interpret/reproduce the data, please indicate their location:  not applicable


4. Standards and calibration information, if appropriate: 


5. Environmental/experimental conditions: not applicable


6. Describe any quality-assurance procedures performed on the data: not applicable


7. People involved with sample collection, processing, analysis and/or submission, please specify using CREDIT roles https://credit.niso.org/: not applicable


8. Author contact information: sandra.gomez@usal.es


DATA-SPECIFIC INFORMATION:


1. Number of variables:  not applicable


2. Number of cases/rows: not applicable


3. Variable List: not applicable


4. Missing data codes: not applicable


5. Specialized formats or other abbreviations used: not applicable


6. Dictionaries/codebooks used: not applicable


7. Controlled vocabularies/ontologies used: not applicable