INVEST-molecules

CC-BY-4.0

The original dataset source can be reviewed here
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    • ROOT
      • PBE0
        • optimizations
        • vibrational_analysis
      • RMS-CASPT2
        • optimizations
      • SCS-ADC2
        • optimizations
          • default_parameters
          • modified_SCS_parameters
        • scan_parameters
          • cos
          • css