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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-318

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  • ROOT
    • Ag
      • 100
        • K_3_H2O
          • CO
          • CO2
          • COOH
          • H_
          • NEB
            • CO2+H2O_e_COOH
            • COOH+H2O_e_CO
            • H2O_e_H
          • slab
        • no_cation
          • CO
          • CO2
          • COOH
          • slab
      • 110
        • K_3_H2O
          • CO
          • CO2
          • COOH
          • H_
          • NEB
            • CO2+H2O_e_COOH
            • COOH+H2O_e_CO
            • H2O_e_H
          • slab
        • no_cation
          • CO
          • CO2
          • COOH
          • H_
          • slab
      • 111
        • Ba_3_H2O
          • CO
          • CO2
          • COOH
          • H_
          • NEB
            • CO2+H2O_e_COOH
            • COOH+H2O_e_CO
            • H2O_e_H
          • slab
        • Cs_3_H2O
          • CO
          • CO2
          • COOH
          • H_
          • NEB
            • CO2+H2O_e_COOH
            • COOH+H2O_e_CO
            • H2O_e_H
          • slab
        • Cs_6_H2O
          • CO
          • CO2
          • COOH
          • slab
        • K_3_H2O
          • CO
          • CO2
          • COOH
          • GC_DFT
            • 2_1
              • CO
              • CO2
              • COOH
              • H_
            • 2_6
              • CO
              • CO2
              • COOH
              • H_
            • 2_85
              • CO
              • CO2
              • COOH
              • H_
            • 3_1
              • CO
              • CO2
              • COOH
              • H_
              • i102101b
              • i112101
              • slab
            • 3_35
              • CO
              • CO2
              • COOH
              • H_
            • 3_6
              • CO
              • CO2
              • COOH
              • H_
              • i102101b
              • i112101
              • slab
            • 3_85
              • CO
              • CO2
              • COOH
              • H_
            • 4_1
              • CO
              • CO2
              • COOH
              • H_
              • NEB
                • CO2+H2O_e_COOH
                • COOH+H2O_e_CO
                • H2O_e_H
          • HCOO
          • HCOOH
          • H_
          • NEB
            • CO2+H2O_e_COOH
            • COOH+H2O_e_CO
            • H2O_e_H
            • HCOO+H2O_e_HCOOH
            • OCO+H2O_e_HCOO
          • OCO
          • i102101
          • slab
        • K_5_H2O
          • CO
          • CO2
          • COOH
          • slab
        • Li_3_H2O
          • CO
          • CO2
          • COOH
          • HCOO
          • HCOOH
          • H_
          • NEB
            • CO2+H2O_e_COOH
            • COOH+H2O_e_CO
            • H2O_e_H
            • HCOO+H2O_e_HCOOH
            • OCO+H2O_e_HCOO
          • OCO
          • i112101
          • slab
        • N_CH3_4_H2O_3
          • CO
          • CO2
          • COOH
          • H_
          • NEB
            • COOH+H2O_e_CO
            • H2O_e_H
          • slab
        • no_cation
          • CO
          • CO2
            • VASP_NELECT
          • COOH
          • GC_DFT
            • 2_1
              • CO
              • CO2
              • COOH
              • H_
            • 2_6
              • CO
              • CO2
              • COOH
              • H_
              • slab
            • 3_1
              • CO
              • CO2
              • COOH
              • H_
              • slab
            • 3_6
              • CO
              • CO2
              • COOH
              • H_
            • 4_1
              • CO
              • CO2
              • COOH
              • H_
            • CO
            • CO2
            • COOH
            • H_
          • H_
          • slab
      • 211
        • K_3_H2O
          • CO
          • CO2
          • COOH
          • HCOO
          • HCOOH
          • OCO
          • slab
      • MD
        • Ba_72_H2O_CO2
          • slow_growth
            • Ba_move
        • Cs_72_H2O_CO2
          • slow_growth
            • CO2_COOH
            • Cs_move
        • Cs_72_H2O_CO2_1
          • slow_growth
            • Cs_move
        • K_72_H2O_CO2
          • slow_growth
            • CO2_COOH
            • K_move
        • K_72_H2O_CO2_1
          • slow_growth
            • K_move
        • K_72_H2O_CO2_SS_IP
          • slow_growth
            • K_move
        • Li_72_H2O_CO2
          • sg
            • CO2_COOH
            • Li_move
        • Li_72_H2O_SS_IP
          • slow_growth
            • Li_move
        • N_CH3_4_72_H2O_CO2
      • cluster_calcs
        • Ba
          • 5_H2O
            • 5_5000
            • 5_5200
            • 5_5400
            • 5_5600
            • 5_5800
            • 5_6000
            • 5_7000
        • Cs
          • 6_H2O
          • 7_H2O
        • K
          • 5_H2O
          • 6_H2O
        • K_1
          • 5_H2O
          • 6_H2O
        • K_SS_IP
          • 5_H2O
          • 6_H2O
        • Li
          • 3_H2O
          • 4_H2O
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