Title: | /ADF/ADF_P303/H2 H2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10157 |
Program: | ADF 2016 |
Author: | Petrus, Enric |
Formula: | H2 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.18000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 12.40000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | 0.2410 | eV |
Kinetic Energy | 6.4369 | eV |
Coulomb (Steric+OrbInt) Energy | -8.4338 | eV |
XC Energy | -4.9655 | eV |
Solvation | -0.0053 | eV |
Total Bonding Energy | -6.7267 | eV |
Sum-of-Fragments: | 0.00000000000009 |
Orthogonalized Fragments: | 0.00000092595300 |
SCF: | 0.00001212234501 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-0.27050537 | 0.00000000 | 0.00000000 | -0.27050537 | 0.00000000 | 0.54101075 |
Zero-point | 0.265539 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 28.080 | 3.098 | 0.000 | 31.179 |
Internal Energy (kcal.mol-1): | 0.889 | 0.592 | 6.123 | 7.605 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 1.987 | 0.000 | 4.968 | |
G (kJ.mol-1 // kcal.mol-1) | -653.6 // -156.2 |