Title: | /Al6Cr6_models/Cr1_0_5 Cr1_0_5 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1707 |
Program: | ADF 2013 |
Author: | Bandeira, Nuno |
Formula: | H 54 Al 6 Cr 6 O 43 Zn 2 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 8 |
Multiplicity: | 19 |
Spin polarization: | 18 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 78.39000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-10 | |
Geometry-dependent empirical factor | 0.00000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.15 |
System | 0.12 |
Elapsed | 0.34 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.23 |
System | 0.14 |
Elapsed | 0.46 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.23 |
System | 0.14 |
Elapsed | 0.49 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.19 |
System | 0.14 |
Elapsed | 0.44 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.17 |
System | 0.14 |
Elapsed | 0.45 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -428.1223 | eV |
Kinetic Energy | 486.8198 | eV |
Coulomb (Steric+OrbInt) Energy | -60.5988 | eV |
XC Energy | -504.5547 | eV |
Solvation | -73.6876 | eV |
Total Bonding Energy | -580.1437 | eV |
Sum-of-Fragments: | 0.00036543390476 |
Orthogonalized Fragments: | 0.00255895543811 |
SCF: | 0.00120182459064 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-29.58220341 | 7.63498235 | -17.73348073 | -37.06946362 | -21.69989881 | 66.65166703 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 90.00000 | 90.12300 |
Factor | |
---|---|
Cpu | 162134.91 |
System | 8871.71 |
Elapsed | 172282.72 |