Preview

B12X11-H2.zip

Wulf-Warneke-Heine_B12X11H2_2021
- B6X5
  - B6Br5.H2.xyz 909 Bytes
  - B6Br5.xyz 777 Bytes
  - B6CN5.H2.xyz 1.2 kB
  - B6CN5.xyz 1.1 kB
  - B6Cl5.H2.xyz 915 Bytes
  - B6Cl5.xyz 775 Bytes
  - B6F5.H2.xyz 911 Bytes
  - B6F5.xyz 776 Bytes
  - B6H5.H2.xyz 909 Bytes
  - B6H5.xyz 778 Bytes
  - B6I5.H2.xyz 915 Bytes
  - B6I5.xyz 777 Bytes
- NEB_dissociation
  - neb-paths_H-at-X
    - B12Br11.job285174.H-between-X.job6877269.neb.trj.xyz 12.3 kB
    - B12CN11.job285176.H-at-X.job10522782.neb.trj.xyz 17.5 kB
    - B12Cl11.job285177.H-between-X.job6877271.neb.trj.xyz 12.3 kB
    - B12F11.job285178.H-at-X.job6877275.neb.trj.xyz 12.3 kB
    - B12H11.job285179.H-at-X.job6877277.neb.trj.xyz 12.3 kB
    - B12I11.job285180.H-between-X.job6877279.neb.trj.xyz 12.3 kB
  - neb-paths_H-at-cage
    - B12Br11.job285174.H-at-cage.job6877270.neb.trj.xyz 12.3 kB
    - B12CN11.job285176.H-at-cage.job6877274.neb.trj.xyz 17.5 kB
    - B12Cl11.job285177.H-at-cage.job6877272.neb.trj.xyz 12.3 kB
    - B12F11.job285178.H-at-cage.job6877276.neb.trj.xyz 12.3 kB
    - B12H11.job285179.H-at-cage.job6877278.neb.trj.xyz 12.3 kB
    - B12I11.job285180.H-at-cage.job6877280.neb.trj.xyz 12.3 kB
  - sample.inp 754 Bytes
- NEB_internal-rotation
  - neb-paths
    - B12Br11_H2_-1_0.job10182712.xyz 75.3 kB
    - B12CN11_H2_-1_0.job10182714.xyz 106.8 kB
    - B12Cl11_H2_-1_0.job10182713.xyz 75.3 kB
    - B12F11_H2_-1_0.job10182715.xyz 75.3 kB
    - B12H11_H2_-1_0.job10182716.xyz 75.2 kB
    - B12I11_H2_-1_0.job10182717.xyz 75.3 kB
  - sample.inp 857 Bytes
- local-minima
  - H2-dissociated
    - vib_D-at-X
      - B12Br11.D-between-X.vib.xyz 142.8 kB
      - B12CN11.D-at-X.vib.xyz 294.7 kB
      - B12Cl11.D-between-X.vib.xyz 142.8 kB
      - B12F11.D-at-X.vib.xyz 142.8 kB
      - B12H11.D-at-X.vib.xyz 142.8 kB
      - B12I11.D-between-X.vib.xyz 142.8 kB
    - vib_D-at-cage
      - B12Br11.D-at-cage.vib.xyz 142.8 kB
      - B12CN11.D-at-cage.vib.xyz 294.7 kB
      - B12Cl11.D-at-cage.vib.xyz 142.8 kB
      - B12F11.D-at-cage.vib.xyz 142.8 kB
      - B12H11.D-at-cage.vib.xyz 142.8 kB
      - B12I11.D-at-cage.vib.xyz 142.8 kB
    - vib_H-at-X
      - B12Br11.H-between-X.vib.xyz 142.8 kB
      - B12CN11.H-at-X.vib.xyz 294.7 kB
      - B12Cl11.H-between-X.vib.xyz 142.8 kB
      - B12F11.H-at-X.vib.xyz 142.8 kB
      - B12H11.H-at-X.vib.xyz 142.8 kB
      - B12I11.H-between-X.vib.xyz 142.8 kB
    - vib_H-at-cage
      - B12Br11.H-at-cage.vib.xyz 142.8 kB
      - B12CN11.H-at-cage.vib.xyz 294.7 kB
      - B12Cl11.H-at-cage.vib.xyz 142.8 kB
      - B12F11.H-at-cage.vib.xyz 142.8 kB
      - B12H11.H-at-cage.vib.xyz 142.8 kB
      - B12I11.H-at-cage.vib.xyz 142.8 kB
    - xyz_H-at-X
      - B12Br11.job285174.H-between-X.job6866329.xyz 1.7 kB
      - B12CN11.job285176.H-at-X.job6866572.xyz 2.5 kB
      - B12Cl11.job285177.H-between-X.job6866331.xyz 1.7 kB
      - B12F11.job285178.H-at-X.job6866335.xyz 1.7 kB
      - B12H11.job285179.H-at-X.job6866337.xyz 1.7 kB
      - B12I11.job285180.H-between-X.job6866339.xyz 1.7 kB
    - xyz_H-at-cage
      - B12Br11.job285174.H-at-cage.job6866330.xyz 1.7 kB
      - B12CN11.job285176.H-at-cage.job6866334.xyz 2.5 kB
      - B12Cl11.job285177.H-at-cage.job6866332.xyz 1.7 kB
      - B12F11.job285178.H-at-cage.job6866336.xyz 1.7 kB
      - B12H11.job285179.H-at-cage.job6866338.xyz 1.7 kB
      - B12I11.job285180.H-at-cage.job6866340.xyz 1.7 kB
  - H2-molecular
    - vib_xD2
      - B12Br11.xD2.vib.xyz 142.8 kB
      - B12CN11.xD2.vib.xyz 294.7 kB
      - B12Cl11.xD2.vib.xyz 142.8 kB
      - B12F11.xD2.vib.xyz 142.8 kB
      - B12H11.xD2.vib.xyz 142.8 kB
      - B12I11.xD2.vib.xyz 142.8 kB
    - vib_xH2
      - B12Br11.xH2.vib.xyz 142.8 kB
      - B12CN11.xH2.vib.xyz 294.7 kB
      - B12Cl11.xH2.vib.xyz 142.8 kB
      - B12F11.xH2.vib.xyz 142.8 kB
      - B12H11.xH2.vib.xyz 142.8 kB
      - B12I11.xH2.vib.xyz 142.8 kB
    - vib_yD2
      - B12Br11.yD2.vib.xyz 142.8 kB
      - B12CN11.yD2.vib.xyz 294.7 kB
      - B12Cl11.yD2.vib.xyz 142.8 kB
      - B12F11.yD2.vib.xyz 142.8 kB
      - B12H11.yD2.vib.xyz 142.8 kB
      - B12I11.yD2.vib.xyz 142.8 kB
    - vib_yH2
      - B12Br11.yH2.vib.xyz 142.8 kB
      - B12CN11.yH2.vib.xyz 294.7 kB
      - B12Cl11.yH2.vib.xyz 142.8 kB
      - B12F11.yH2.vib.xyz 142.8 kB
      - B12H11.yH2.vib.xyz 142.8 kB
      - B12I11.yH2.vib.xyz 142.8 kB
    - xyz_H-at-cage
      - B12Br11.job285174.H-at-cage.job6866330.xyz 1.7 kB
      - B12CN11.job285176.H-at-cage.job6866334.xyz 2.5 kB
      - B12Cl11.job285177.H-at-cage.job6866332.xyz 1.7 kB
      - B12F11.job285178.H-at-cage.job6866336.xyz 1.7 kB
      - B12H11.job285179.H-at-cage.job6866338.xyz 1.7 kB
      - B12I11.job285180.H-at-cage.job6866340.xyz 1.7 kB
    - xyz_noH2
      - B12Br11.job285174.xyz 1.3 kB
      - B12CN11.job285176.xyz 1.9 kB
      - B12Cl11.job285177.xyz 1.3 kB
      - B12F11.job285178.xyz 1.3 kB
      - B12H11.job285179.xyz 1.3 kB
      - B12I11.job285180.xyz 1.3 kB
    - xyz_xH2
      - B12Br11.job285174.xH2.job306561.xyz 1.5 kB
      - B12CN11.job285176.xH2.job306562.xyz 2.1 kB
      - B12Cl11.job285177.xH2.job306563.xyz 1.5 kB
      - B12F11.job285178.xH2.job306564.xyz 1.5 kB
      - B12H11.job285179.xH2.job306565.xyz 1.5 kB
      - B12I11.job285180.xH2.job306566.xyz 1.5 kB
    - xyz_yH2
      - B12Br11.job285174.yH2.job306604.xyz 1.5 kB
      - B12CN11.job285176.yH2.job306605.xyz 2.1 kB
      - B12Cl11.job285177.yH2.job306606.xyz 1.5 kB
      - B12F11.job285178.yH2.job306607.xyz 1.5 kB
      - B12H11.job285179.yH2.job306608.xyz 1.5 kB
      - B12I11.job285180.yH2.job306609.xyz 1.5 kB
  - fragments
    - vib
      - B12Br11.vib.xyz 121.0 kB
      - B12CN11.vib.xyz 263.1 kB
      - B12Cl11.vib.xyz 121.0 kB
      - B12F11.vib.xyz 121.0 kB
      - B12H11.vib.xyz 121.0 kB
      - B12I11.vib.xyz 121.0 kB
      - D2.vib.xyz 1.1 kB
      - H2.vib.xyz 1.1 kB
    - xyz
      - B12Br11.job285174.xyz 1.3 kB
      - B12CN11.job285176.xyz 1.9 kB
      - B12Cl11.job285177.xyz 1.3 kB
      - B12F11.job285178.xyz 1.3 kB
      - B12H11.job285179.xyz 1.3 kB
      - B12I11.job285180.xyz 1.3 kB
      - H2.job6877327.xyz 71 Bytes
  - local-minima_H2-molecular
    - vib_yD2
      - B12Br11.yD2.vib.xyz 142.8 kB
      - B12CN11.yD2.vib.xyz 294.7 kB
      - B12Cl11.yD2.vib.xyz 142.8 kB
      - B12F11.yD2.vib.xyz 142.8 kB
      - B12H11.yD2.vib.xyz 142.8 kB
      - B12I11.yD2.vib.xyz 142.8 kB
    - vib_yH2
      - B12Br11.yH2.vib.xyz 142.8 kB
      - B12CN11.yH2.vib.xyz 294.7 kB
      - B12Cl11.yH2.vib.xyz 142.8 kB
      - B12F11.yH2.vib.xyz 142.8 kB
      - B12H11.yH2.vib.xyz 142.8 kB
      - B12I11.yH2.vib.xyz 142.8 kB
    - xyz_H-at-X
      - B12Br11.job285174.H-between-X.job6866329.xyz 1.7 kB
      - B12CN11.job285176.H-at-X.job6866572.xyz 2.5 kB
      - B12Cl11.job285177.H-between-X.job6866331.xyz 1.7 kB
      - B12F11.job285178.H-at-X.job6866335.xyz 1.7 kB
      - B12H11.job285179.H-at-X.job6866337.xyz 1.7 kB
      - B12I11.job285180.H-between-X.job6866339.xyz 1.7 kB
  - sample.dlpno-cc.inp 725 Bytes
  - sample.freq.inp 852 Bytes
  - sample.opt.inp 826 Bytes