Nitrate_Repository.zip
Nitrate_Repository
AIMD
GTH_BASIS_SETS
119.4 kB
Ice
HNO3
MD.inp
3.2 kB
ice_HNO3_start.pdb
58.8 kB
ice_HNO3_start.xyz
30.8 kB
NO3_NH4
MD.inp
3.2 kB
ice_NO3_NH4_start.pdb
59.2 kB
ice_NO3_NH4_start.xyz
31.1 kB
POTENTIAL
135.7 kB
Solution
HNO3
MD.inp
35.1 kB
solution_HNO3_start.pdb
60.9 kB
solution_HNO3_start.xyz
32.0 kB
NO3_NH4
MD.inp
34.1 kB
solution_NO3_NH4.xyz
33.4 kB
solution_NO3_NH4_start.pdb
61.3 kB
dftd3.dat
2.0 MB
MetaDynamics
metadynamics
HILLS
809.7 kB
cp2k.inp
3.2 kB
initial.xyz
31.7 kB
plumed.dat
394 Bytes
TDDFT
nitrate_sample_orca_calculations
sample_inputs
sample_nitrate_ice.inp
1.7 kB
sample_nitrate_solution.inp
1.5 kB
sample_outputs
ice
sample_nitrate_ice.cis
6.3 MB
sample_nitrate_ice.cpcm
497.6 kB
sample_nitrate_ice.densities
3.9 MB
sample_nitrate_ice.gbw
5.0 MB
sample_nitrate_ice.out
135.6 kB
sample_nitrate_ice_property.txt
9.7 kB
solution
sample_nitrate_solution.cis
5.4 MB
sample_nitrate_solution.cpcm
446.4 kB
sample_nitrate_solution.densities
3.3 MB
sample_nitrate_solution.gbw
4.4 MB
sample_nitrate_solution.out
129.5 kB
sample_nitrate_solution_property.txt
9.3 kB
nitrate_sample_orca_calculations.tar.gz
25.4 MB