Documentos de Académico
Documentos de Profesional
Documentos de Cultura
Pka
Pka
15
P= 1
Ggas (Ha)
Gaq (Ha)
HA
AH+
-229.061578 -228.518915 -229.069988 -228.621597 -
Ggas (kcal/mol)
Gaq (kcal/mol)
-143736.14 -143395.619
-143741.417 -143460.052 -
Gsol (Ha)
Gsol (kcal/mol)
-0.00841
-0.102682 -5.277275 -64.432955
DGgas (kcal/mol)
334.241032
DDGsol (kcal/mol)
-323.13568
DGaq (kcal/mol)
9.21115899
pKa=
6.75062446
R=
-6.28
-263.98
RTln24.46
1.89419351
0.0019872
T= 298.15
P= 1
Ggas (Ha)
Gaq (Ha)
HA
AH+
-189.758955 -189.223238 -189.767026 -189.327597 -
Ggas (kcal/mol)
Gaq (kcal/mol)
-119073.744 -118737.582
-119078.809 -118803.067 -
Gsol (Ha)
Gsol (kcal/mol)
-0.008071
-0.104359 -5.0645525 -65.4852725
DGgas (kcal/mol)
329.882417
DDGsol (kcal/mol)
-324.40072
DGaq (kcal/mol)
3.58750399
pKa=
2.62919055
R=
-6.28
-263.98
RTln24.46
1.89419351
0.0019872
4.58750399 5.58750399
3.36206515 4.09493975