COF-316-guests-COF-X.zip
2023-COF-316-part2
C60
COF-316-3layer-C60-intk-opt
DOS
C1_l_proj_dos.dat
127.5 kB
C1_l_proj_dos_raw.dat
127.5 kB
C_l_proj_dos.dat
127.5 kB
C_l_proj_dos_raw.dat
127.5 kB
H_l_proj_dos.dat
91.4 kB
H_l_proj_dos_raw.dat
91.4 kB
N_l_proj_dos.dat
127.5 kB
N_l_proj_dos_raw.dat
127.5 kB
O_l_proj_dos.dat
127.5 kB
O_l_proj_dos_raw.dat
127.5 kB
aims.out
1.4 MB
control.in
16.1 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
19.0 kB
run_aims.sh
923 Bytes
aims.out
17.6 MB
aims.out.step1
138.2 MB
aims.out.step2
79.8 MB
aims.out.step3
128.7 MB
control.in
12.5 kB
control.in.step3
12.5 kB
geometry.in
14.2 kB
geometry.in.next_step
19.3 kB
geometry.in.step1
19.0 kB
geometry.in.step2
19.0 kB
geometry.in.step3
19.0 kB
hessian.aims
8.0 MB
run_aims.sh
923 Bytes
COF-316-3layer-C60-light-opt
aims.out
16.7 MB
control.in
13.2 kB
geometry.in
14.3 kB
geometry.in.next_step
19.3 kB
hessian.aims
8.0 MB
run_aims.sh
923 Bytes
COF-316-3layer-C60-light-opta
aims.out
171.6 MB
control.in
13.2 kB
geometry.in
14.3 kB
geometry.in.next_step
19.3 kB
hessian.aims
8.0 MB
run_aims.sh
923 Bytes
COF-316-NH2-3layer-C60-intk-opt
DOS
C1_l_proj_dos.dat
127.5 kB
C1_l_proj_dos_raw.dat
127.5 kB
C_l_proj_dos.dat
127.5 kB
C_l_proj_dos_raw.dat
127.5 kB
H_l_proj_dos.dat
91.4 kB
H_l_proj_dos_raw.dat
91.4 kB
N_l_proj_dos.dat
127.5 kB
N_l_proj_dos_raw.dat
127.5 kB
O_l_proj_dos.dat
127.5 kB
O_l_proj_dos_raw.dat
127.5 kB
aims.out
1.6 MB
control.in
16.1 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
20.0 kB
run_aims.sh
923 Bytes
DOS-fine
C1_l_proj_dos.dat
89.4 kB
C1_l_proj_dos_raw.dat
89.4 kB
C_l_proj_dos.dat
89.4 kB
C_l_proj_dos_raw.dat
89.4 kB
H_l_proj_dos.dat
64.1 kB
H_l_proj_dos_raw.dat
64.1 kB
N_l_proj_dos.dat
89.4 kB
N_l_proj_dos_raw.dat
89.4 kB
O_l_proj_dos.dat
89.4 kB
O_l_proj_dos_raw.dat
89.4 kB
aims.out
1.6 MB
control.in
16.1 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
20.0 kB
run_aims.sh
923 Bytes
aims.out
2.8 MB
aims.out.step1
84.7 MB
aims.out.step2
28.8 MB
aims.out.step3
30.1 MB
control.in
12.5 kB
geometry.in
20.0 kB
geometry.in.next_step
20.3 kB
geometry.in.step1
15.1 kB
geometry.in.step2
20.0 kB
geometry.in.step3
20.3 kB
hessian.aims
8.9 MB
run_aims.sh
923 Bytes
COF-316-NH2-3layer-C60-lightk-opt
aims.out.step1
22.0 MB
control.in
13.2 kB
geometry.in
15.1 kB
geometry.in.next_step
20.3 kB
hessian.aims
8.9 MB
run_aims.sh
923 Bytes
readme.txt
519 Bytes
COF-X-CN
11-layer-2Ne
aims.out
4.9 MB
control.in
15.6 kB
geometry.in
63.1 kB
run_aims.sh
923 Bytes
aims.out
38.3 MB
control.in
12.9 kB
geometry.in
5.0 kB
geometry.in.next_step
8.2 kB
hessian.aims
1.3 MB
run_aims.sh
923 Bytes
QME
COF-316-CONH2-QME-intk-opt
DOS
C1_l_proj_dos.dat
127.5 kB
C1_l_proj_dos_raw.dat
127.5 kB
C_l_proj_dos.dat
127.5 kB
C_l_proj_dos_raw.dat
127.5 kB
H1_l_proj_dos.dat
91.4 kB
H1_l_proj_dos_raw.dat
91.4 kB
H_l_proj_dos.dat
91.4 kB
H_l_proj_dos_raw.dat
91.4 kB
N_l_proj_dos.dat
127.5 kB
N_l_proj_dos_raw.dat
127.5 kB
O_l_proj_dos.dat
127.5 kB
O_l_proj_dos_raw.dat
127.5 kB
aims.out
1.4 MB
control.in
18.8 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
19.6 kB
run_aims.sh
923 Bytes
slurm-2737419.out
273 Bytes
aims.out
11.6 MB
aims.out.step1
62.2 MB
control.in
12.5 kB
geometry.in
19.6 kB
geometry.in.next_step
19.9 kB
geometry.in.step1
14.8 kB
hessian.aims
8.6 MB
run_aims.sh
923 Bytes
slurm-2733323.out
456 Bytes
slurm-2736541.out
273 Bytes
structure 1.png
728.1 kB
COF-316-QME-intk-opt
DOS
C1_l_proj_dos.dat
127.5 kB
C1_l_proj_dos_raw.dat
127.5 kB
C_l_proj_dos.dat
127.5 kB
C_l_proj_dos_raw.dat
127.5 kB
H1_l_proj_dos.dat
91.4 kB
H1_l_proj_dos_raw.dat
91.4 kB
H_l_proj_dos.dat
91.4 kB
H_l_proj_dos_raw.dat
91.4 kB
N_l_proj_dos.dat
127.5 kB
N_l_proj_dos_raw.dat
127.5 kB
O_l_proj_dos.dat
127.5 kB
O_l_proj_dos_raw.dat
127.5 kB
aims.out
1.2 MB
control.in
18.8 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
16.6 kB
run_aims.sh
923 Bytes
slurm-2737423.out
273 Bytes
aims.out
92.6 MB
control.in
12.5 kB
geometry.in
10.6 kB
geometry.in.next_step
16.9 kB
hessian.aims
6.1 MB
run_aims.sh
923 Bytes
slurm-2732101.out
273 Bytes
structure1.png
659.8 kB
readme.txt
16 Bytes
~$OF-316.docx
162 Bytes
~$shifts.xlsx
165 Bytes