Preview

data_EDA_Cu_H2_Bond.zip

data_EDA_Cu_H2_Bond
- EDA
  - EDA_NOCV
    - Cu_Bond_H2
      - Cu_H2.log 1.5 kB
      - Cu_H2.out 176.7 kB
      - Cu_H2.pbs 347 Bytes
      - Cu_H2.results
        
        CreateAtoms.out 87 Bytes
        
        adf.rkf 3.5 MB
        
        ams.log 2.5 kB
        
        ams.rkf 65.5 kB
      - Cu_H2.run 2.7 kB
    - Cu_Bond_H2O
      - Cu_H2O.log 1.5 kB
      - Cu_H2O.out 199.8 kB
      - Cu_H2O.pbs 358 Bytes
      - Cu_H2O.results
        
        CreateAtoms.out 130 Bytes
        
        TAPE13 65.5 kB
        
        adf.rkf 5.0 MB
        
        ams.kid1.out 5.7 kB
        
        ams.kid10.out 5.7 kB
        
        ams.kid11.out 5.7 kB
        
        ams.kid12.out 5.7 kB
        
        ams.kid13.out 5.7 kB
        
        ams.kid14.out 5.7 kB
        
        ams.kid15.out 5.7 kB
        
        ams.kid16.out 5.7 kB
        
        ams.kid17.out 5.7 kB
        
        ams.kid18.out 5.7 kB
        
        ams.kid19.out 5.7 kB
        
        ams.kid2.out 5.7 kB
        
        ams.kid3.out 5.7 kB
        
        ams.kid4.out 5.7 kB
        
        ams.kid5.out 5.7 kB
        
        ams.kid6.out 5.7 kB
        
        ams.kid7.out 5.7 kB
        
        ams.kid8.out 5.7 kB
        
        ams.kid9.out 5.7 kB
        
        ams.log 2.5 kB
        
        ams.rkf 65.5 kB
      - Cu_H2O.run 2.8 kB
    - Cu_H2O_Bond_H2
      - Cu_H2_H2O.log 1.5 kB
      - Cu_H2_H2O.out 225.2 kB
      - Cu_H2_H2O.pbs 367 Bytes
      - Cu_H2_H2O.results
        
        CreateAtoms.out 173 Bytes
        
        adf.rkf 7.1 MB
        
        ams.log 2.8 kB
        
        ams.rkf 65.5 kB
        
        t12.rel 160.4 kB
        
        t21.193AAF2A.H 720.9 kB
        
        t21.640354CD.O 852.0 kB
        
        t21.F574376.Cu 917.5 kB
      - Cu_H2_H2O.run 2.8 kB
    - Cu_H2_2_Bond_H2O
      - Cu_H2_2_H2O.log 1.5 kB
      - Cu_H2_2_H2O.out 234.0 kB
      - Cu_H2_2_H2O.pbs 360 Bytes
      - Cu_H2_2_H2O.results
        
        CreateAtoms.out 173 Bytes
        
        adf.rkf 8.3 MB
        
        ams.log 2.9 kB
        
        ams.rkf 65.5 kB
      - Cu_H2_2_H2O.run 3.6 kB
    - Cu_H2_Bond_H2O
      - Cu_H2_H2O.log 1.5 kB
      - Cu_H2_H2O.out 218.1 kB
      - Cu_H2_H2O.pbs 359 Bytes
      - Cu_H2_H2O.results
        
        CreateAtoms.out 173 Bytes
        
        adf.rkf 6.8 MB
        
        ams.log 2.7 kB
        
        ams.rkf 65.5 kB
      - Cu_H2_H2O.run 2.8 kB
    - Cu_H2_H2O_Bond_H2
      - Cu_H2_2_H2O.log 1.5 kB
      - Cu_H2_2_H2O.out 253.8 kB
      - Cu_H2_2_H2O.pbs 367 Bytes
      - Cu_H2_2_H2O.results
        
        CreateAtoms.out 173 Bytes
        
        adf.rkf 8.7 MB
        
        ams.kid1.out 2.9 kB
        
        ams.kid10.out 2.9 kB
        
        ams.kid11.out 2.9 kB
        
        ams.kid12.out 2.9 kB
        
        ams.kid13.out 2.9 kB
        
        ams.kid14.out 2.9 kB
        
        ams.kid15.out 2.9 kB
        
        ams.kid16.out 2.9 kB
        
        ams.kid17.out 2.9 kB
        
        ams.kid18.out 2.9 kB
        
        ams.kid19.out 2.9 kB
        
        ams.kid2.out 2.9 kB
        
        ams.kid3.out 2.9 kB
        
        ams.kid4.out 2.9 kB
        
        ams.kid5.out 2.9 kB
        
        ams.kid6.out 2.9 kB
        
        ams.kid7.out 2.9 kB
        
        ams.kid8.out 2.9 kB
        
        ams.kid9.out 2.9 kB
        
        ams.log 2.9 kB
        
        ams.rkf 65.5 kB
      - Cu_H2_2_H2O.run 3.6 kB
  - README 311 Bytes
  - optimization
    - CuH2
      - CuH2.log 1.2 kB
      - CuH2.out 84.8 kB
      - CuH2.pbs 307 Bytes
      - CuH2.results
        
        CreateAtoms.out 69.6 kB
        
        adf.rkf 3.1 MB
        
        ams.log 28.6 kB
        
        ams.rkf 65.5 kB
        
        output.xyz 253 Bytes
        
        t12.rel 160.4 kB
        
        t21.476BF3A9.H 720.9 kB
        
        t21.72FAD322.Cu 917.5 kB
      - CuH2.run 589 Bytes
    - CuH2O
      - CuH2O.log 1.2 kB
      - CuH2O.out 87.1 kB
      - CuH2O.pbs 311 Bytes
      - CuH2O.results
        
        CreateAtoms.out 94.7 kB
        
        adf.rkf 4.5 MB
        
        ams.log 23.1 kB
        
        ams.rkf 65.5 kB
        
        output.xyz 327 Bytes
        
        t12.rel 160.4 kB
        
        t21.193AAF2A.H 720.9 kB
        
        t21.640354CD.O 852.0 kB
        
        t21.F574376.Cu 917.5 kB
      - CuH2O.run 561 Bytes
    - CuH2_2
      - CuH2_2.log 1.2 kB
      - CuH2_2.out 160.5 kB
      - CuH2_2.pbs 313 Bytes
      - CuH2_2.run 1.3 kB
    - CuH2_2_H2O
      - CuH2_2_H2O.log 1.2 kB
      - CuH2_2_H2O.out 149.9 kB
      - CuH2_2_H2O.pbs 314 Bytes
      - CuH2_2_H2O.results
        
        CreateAtoms.out 128.5 kB
        
        adf.rkf 6.8 MB
        
        ams.log 68.3 kB
        
        ams.rkf 65.5 kB
        
        output.xyz 619 Bytes
        
        t12.rel 160.4 kB
        
        t21.153A47EE.Cu 917.5 kB
        
        t21.6DA98082.H 720.9 kB
        
        t21.7A18941D.O 852.0 kB
      - CuH2_2_H2O.run 888 Bytes
    - CuH2_H2O
      - CuH2_H2O.log 1.2 kB
      - CuH2_H2O.out 199.9 kB
      - CuH2_H2O.pbs 314 Bytes
      - CuH2_H2O.results
        
        CreateAtoms.out 193.1 kB
        
        adf.rkf 5.6 MB
        
        ams.log 142.9 kB
        
        ams.rkf 131.1 kB
        
        output.xyz 473 Bytes
        
        t12.rel 160.4 kB
        
        t21.153A47EE.Cu 917.5 kB
        
        t21.6DA98082.H 720.9 kB
        
        t21.7A18941D.O 852.0 kB
      - CuH2_H2O.run 768 Bytes
    - H2
      - H2.log 1.2 kB
      - H2.out 51.2 kB
      - H2.pbs 301 Bytes
      - H2.run 1.0 kB
    - H2O
      - H2O.log 1.2 kB
      - H2O.out 67.5 kB
      - H2O.pbs 298 Bytes
      - H2O.run 1.0 kB
- benchmark
  - Cu_H2_2_H2O
    - B2PLYP_D3
      - B2PLYPcoms.inp 410 Bytes
      - B2PLYPcoms.out 47.2 kB
    - B3LYP_D3
      - B3LYPcoms.inp 413 Bytes
      - B3LYPcoms.out 45.0 kB
    - B3LYP_D4
      - B3LYPcoms.gbw 839.9 kB
      - B3LYPcoms.inp 411 Bytes
      - B3LYPcoms.out 44.5 kB
      - B3LYPcoms.prop 4 Bytes
      - B3LYPcoms_property.txt 2.4 kB
    - BLYP_D3
      - BLYPcoms.inp 412 Bytes
      - BLYPcoms.out 46.1 kB
    - BLYP_D4
      - BLYPcoms.gbw 839.9 kB
      - BLYPcoms.inp 410 Bytes
      - BLYPcoms.out 45.6 kB
      - BLYPcoms.prop 4 Bytes
      - BLYPcoms_property.txt 2.4 kB
    - BP86_D3
      - BP86coms.inp 412 Bytes
      - BP86coms.out 46.0 kB
    - BP86_D4
      - BP86coms.gbw 839.9 kB
      - BP86coms.inp 410 Bytes
      - BP86coms.out 45.5 kB
      - BP86coms.prop 4 Bytes
      - BP86coms_property.txt 2.4 kB
    - CAM-B3LYP_D3
      - CAM-B3LYPcoms.inp 417 Bytes
      - CAM-B3LYPcoms.out 45.5 kB
    - CCSD_T
      - CCSDTcoms.inp 411 Bytes
      - CCSDTcoms.out 72.8 kB
    - LC-BLYP_D3
      - LC-BLYPcoms.inp 412 Bytes
      - LC-BLYPcoms.out 43.7 kB
    - LDA_D3
      - LDAcoms.inp 408 Bytes
      - LDAcoms.out 44.5 kB
    - M06-2x_D3
      - M06-2xcoms.inp 417 Bytes
      - M06-2xcoms.out 45.6 kB
    - M06L_D3
      - M06Lcoms.inp 415 Bytes
      - M06Lcoms.out 46.7 kB
    - M06_D3
      - M06coms.inp 414 Bytes
      - M06coms.out 45.6 kB
    - PBE0_D3
      - PBE0coms.inp 412 Bytes
      - PBE0coms.out 44.9 kB
    - PBE_D3
      - PBEcoms.inp 412 Bytes
      - PBEcoms.out 46.1 kB
    - PBE_D4
      - PBEcoms.gbw 839.9 kB
      - PBEcoms.inp 410 Bytes
      - PBEcoms.out 45.6 kB
      - PBEcoms.prop 4 Bytes
      - PBEcoms_property.txt 2.4 kB
    - PWPB95_D3
      - PWPB95coms.inp 410 Bytes
      - PWPB95coms.out 47.1 kB
    - TPSSH_D3
      - TPSSHcoms.inp 523 Bytes
      - TPSSHcoms.out 829.9 kB
    - TPSS_D3
      - TPSScoms.inp 412 Bytes
      - TPSScoms.out 45.9 kB
    - wB97X-D3_D3
      - wB97X-D3coms.inp 411 Bytes
      - wB97X-D3coms.out 45.2 kB
  - Cu_H2_H2O
    - B2PLYP_D3
      - B2PLYPohneHs.inp 326 Bytes
      - B2PLYPohneHs.out 43.5 kB
    - B3LYP_D3
      - B3LYPohneHs.inp 329 Bytes
      - B3LYPohneHs.out 41.4 kB
    - B3LYP_D4
      - B3LYP.gbw 752.6 kB
      - B3LYP.inp 328 Bytes
      - B3LYP.out 40.8 kB
      - B3LYP.prop 4 Bytes
      - B3LYP_property.txt 2.2 kB
    - BLYP_D3
      - BLYPohneHs.inp 328 Bytes
      - BLYPohneHs.out 42.6 kB
    - BLYP_D4
      - BLYP.gbw 752.6 kB
      - BLYP.inp 327 Bytes
      - BLYP.out 42.0 kB
      - BLYP.prop 4 Bytes
      - BLYP_property.txt 2.2 kB
    - BP86_D3
      - BP86ohneHs.inp 328 Bytes
      - BP86ohneHs.out 42.5 kB
    - BP86_D4
      - BP86ohneHs.gbw 752.6 kB
      - BP86ohneHs.inp 326 Bytes
      - BP86ohneHs.out 42.0 kB
      - BP86ohneHs.prop 4 Bytes
      - BP86ohneHs_property.txt 2.2 kB
    - CAM-B3LYP_D3
      - CAM-B3LYPohneHs.inp 333 Bytes
      - CAM-B3LYPohneHs.out 42.0 kB
    - CCSD_T
      - CCSDTohneHs.inp 327 Bytes
      - CCSDTohneHs.out 67.7 kB
    - LC-BLYP_D3
      - LC-BLYPohneHs.inp 328 Bytes
      - LC-BLYPohneHs.out 40.2 kB
    - LDA_D3
      - LDAohneHs.inp 324 Bytes
      - LDAohneHs.out 40.9 kB
    - M06-2x_D3
      - M06-2xohneHs.inp 333 Bytes
      - M06-2xohneHs.out 42.0 kB
    - M06L_D3
      - M06LohneHs.inp 331 Bytes
      - M06LohneHs.out 43.1 kB
    - M06_D3
      - M06ohneHs.inp 329 Bytes
      - M06ohneHs.out 42.1 kB
    - PBE0_D3
      - PBE0ohneHs.inp 328 Bytes
      - PBE0ohneHs.out 41.5 kB
    - PBE_D3
      - PBEohneHs.inp 328 Bytes
      - PBEohneHs.out 42.6 kB
    - PBE_D4
      - PBEohneHs.gbw 752.6 kB
      - PBEohneHs.inp 326 Bytes
      - PBEohneHs.out 42.1 kB
      - PBEohneHs.prop 4 Bytes
      - PBEohneHs_property.txt 2.2 kB
    - PWPB95_D3
      - PWPB95ohneHs.inp 326 Bytes
      - PWPB95ohneHs.out 43.6 kB
    - TPSSH_D3
      - TPSSHohneHs.inp 417 Bytes
      - TPSSHohneHs.out 1.1 MB
    - TPSS_D3
      - TPSSohneHs.inp 328 Bytes
      - TPSSohneHs.out 42.4 kB
    - wB97X-D3_D3
      - wB97X-D3ohneHs.inp 327 Bytes
      - wB97X-D3ohneHs.out 42.0 kB
  - H2
    - B2PLYP_D3
      - B2PLYPh2s.inp 158 Bytes
      - B2PLYPh2s.out 31.7 kB
    - B3LYP_D3
      - B3LYPh2s.inp 161 Bytes
      - B3LYPh2s.out 29.8 kB
    - B3LYP_D4
      - B3LYP.gbw 523.3 kB
      - B3LYP.inp 160 Bytes
      - B3LYP.out 29.3 kB
      - B3LYP.prop 4 Bytes
      - B3LYP_property.txt 1.9 kB
    - BLYP_D3
      - BLYPh2s.inp 160 Bytes
      - BLYPh2s.out 30.9 kB
    - BLYP_D4
      - BLYP.gbw 523.3 kB
      - BLYP.inp 159 Bytes
      - BLYP.out 30.4 kB
      - BLYP.prop 4 Bytes
      - BLYP_property.txt 1.9 kB
    - BP86_D3
      - BP86h2s.inp 160 Bytes
      - BP86h2s.out 30.9 kB
    - BP86_D4
      - BP86h2s.gbw 523.3 kB
      - BP86h2s.inp 158 Bytes
      - BP86h2s.out 30.4 kB
      - BP86h2s.prop 4 Bytes
      - BP86h2s_property.txt 1.9 kB
    - CAM-B3LYP_D3
      - CAM-B3LYPh2s.inp 165 Bytes
      - CAM-B3LYPh2s.out 30.2 kB
    - CCSD_T
      - CCSDTh2s.inp 159 Bytes
      - CCSDTh2s.out 41.0 kB
    - LC-BLYP_D3
      - LC-BLYPh2s.inp 160 Bytes
      - LC-BLYPh2s.out 28.4 kB
    - LDA_D3
      - LDAh2s.inp 155 Bytes
      - LDAh2s.out 29.3 kB
    - M06-2x_D3
      - M06-2xh2s.inp 165 Bytes
      - M06-2xh2s.out 30.2 kB
    - M06L_D3
      - M06Lh2s.inp 163 Bytes
      - M06Lh2s.out 31.5 kB
    - M06_D3
      - M06h2s.inp 162 Bytes
      - M06h2s.out 30.3 kB
    - PBE0_D3
      - PBE0h2s.inp 160 Bytes
      - PBE0h2s.out 29.7 kB
    - PBE_D3
      - PBEh2s.inp 160 Bytes
      - PBEh2s.out 31.0 kB
    - PBE_D4
      - PBEh2s.gbw 523.3 kB
      - PBEh2s.inp 158 Bytes
      - PBEh2s.out 30.5 kB
      - PBEh2s.prop 4 Bytes
      - PBEh2s_property.txt 1.9 kB
    - PWPB95_D3
      - PWPB95h2s.inp 158 Bytes
      - PWPB95h2s.out 31.7 kB
    - TPSSH_D3
      - TPSSHh2s.inp 204 Bytes
      - TPSSHh2s.out 101.5 kB
    - TPSS_D3
      - TPSSh2s.inp 160 Bytes
      - TPSSh2s.out 30.8 kB
    - wB97X-D3_D3
      - wB97X-D3h2s.inp 159 Bytes
      - wB97X-D3h2s.out 30.2 kB