Title: | /W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4Wat-TS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195262 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H18NO19PW2 |
Calculation type: | Transition state (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -2 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
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-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -233.0308 | eV |
Kinetic Energy | 251.8705 | eV |
Coulomb (Steric+OrbInt) Energy | -35.6368 | eV |
XC Energy | -273.5951 | eV |
Solvation | -6.5558 | eV |
Dispersion Energy | -2.7696 | eV |
Total Bonding Energy | -299.7177 | eV |
Sum-of-Fragments: | 0.00000000042711 |
Orthogonalized Fragments: | 0.00003800433347 |
SCF: | 0.00003231181740 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-48.92196259 | -48.99562490 | -130.42495791 | 67.80590170 | -86.78596518 | -18.88393911 |
Zero-point | 8.011003 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.942 | 37.390 | 135.704 | 219.037 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 205.684 | 207.461 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 128.094 | 134.056 | |
G (kJ.mol-1 // kcal.mol-1) | -28321.1 // -6768.9 |
Factor | |
---|---|
Cpu | 271802.08 |
System | 4748.46 |
Elapsed | 311946.93 |