The FAIR Guiding Principles for scientific data management and stewardship, 2016, DOI: 10.1038/sdata.2016.18

• Computational chemistry produces a lot of data!
• Can use a lot of computational resources:
  • Job cpu time: 63 days 11 hours 36 minutes.
  • And require skill/knowledge/experience to succeed (e.g. Transition state location)
• To replicate/reuse/interoperate one needs -
  • To Find the calculations using a global search index
  • To Access the defined input conditions (input file) and outputs
  • To Interoperate output files such as full wavefunction
  • A  Reuse license
• Avoid repeating the original if the data can be reassuringly validated.