Documentos de Académico
Documentos de Profesional
Documentos de Cultura
PRCTICO 4
enlace
Energa calculada
Mtodo
HF
-0.49979
F
-99.40181
HF
Kcal/mol
-100.05763
97.9
SVWN5
-99.09882
-99.83675
149.4
B3PW91
-99.72347
-100.44949
141.9
B3LYP
-99.76168
-100.48695
141.5
MP2
-99.60212
-100.33282
144.9
MP3
-99.61230
-100.33184
137.9
MP4(SDTQ)
-99.61731
-100.34306
141.8
QCISD
-99.61388
-100.33488
138.8
QCISD(T)
-99.61780
-100.34166
140.6
CCSD
-99.61362
-100.33428
138.6
CCSD(T)
-99.61769
-100.34139
140.5
Experimento
E enlace
Energa calculada
H
HF
141.2
141.2
B3LYP/6-31G(d)
MP2/6-31G(d)
QCISD/6-31G(d)
QCISD(T)/6-31G(d)
CASSCF/CC-VDZ
Experimento
Kcal/mol
R(O-O)
A(O-O-O)
1.307
1.311
1.298
1.298
1.272
113.2
114.6
116.7
116.3
116.8
Formal
Memoria
Disco
Actual
CPU
Disco
N2
N2
N4
-
N3.5
N2.7
N3.5
N2
N2
N4
-
ON4
O2N3
N4
N2
N2
N4
N4
ON4
O2N3
O3V4
N4
N2
N4
N2