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