ioChem-BD Browse - Institute of Chemical Research of Catalonia: benchmark

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ROOT
- bases
  - aug_cc_pvtz
    - Cl
    - Cl2
    - Cl_OH
    - Cl_SH
    - H2O
    - H2S
    - H3O
    - HCl
    - OH
    - OH2
    - OH_SH
    - SH
    - SH2
    - intermediario_O
    - intermediario_OH
  - aug_cc_pvtz_s_dispersao
    - Cl
    - Cl2
    - OH
    - OH2
    - SH
    - SH2
    - intermediario_O
    - intermediario_OH
  - cc_pvtz_d3bj
    - Cl
    - Cl2
    - OH
    - OH2
    - SH
    - SH2
    - intermediario_O
    - intermediario_OH
- funcionais
  - b2plyp
    - Cl
    - Cl2
    - OH
    - OH2
    - SH
    - SH2
    - intermediario_O
    - intermediario_OH
  - lpno
    - Cl
    - Cl2
    - OH
    - OH2
    - SH
    - SH2
    - intermediario_O
    - intermediario_OH
    - sp_lpno_geomb3lyp
      - Cl
      - Cl2
      - Cl_OH
      - Cl_SH
      - H2O
      - H2S
      - H3O
      - HCl
      - OH
      - OH2
      - OH_SH
      - SH
      - SH2
      - intermediario_O
      - intermediario_OH
  - m06
    - Cl
    - Cl2
    - OH
    - OH2
    - SH
    - SH2
    - intermediario_O
    - intermediario_OH
- semi_empirico
  - pm3
    - Cl
    - Cl2
    - OH
    - OH2
    - SH
    - SH2
    - intermediario_O
    - intermediario_OH

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