Documentos de Académico
Documentos de Profesional
Documentos de Cultura
Zenteno, Hans
Huarote, Emily
Cuadro N1
Conjunto de Base
Sto-3G
3-21G
4-31G
6-31G(d)
6-31G(d,p)
6-31+ G(d,p)
6-31++G(d,p)
6-311G(d,p)
6-311++G(d,p)
6-311G(3df-3pd)
6-311++G(3df,3dp)
Distancia de enlace
0.99
0.96
0.94
0.935
0.921
0.942
0.926
0.913
0.917
0.914
0.917
Cuadro N2
Conjunto de base
6-31G/6-31G
6-31G(d)/6-31G
6-31+G(d)/6-31G
6-31+G(d,p)/6-31G
6-31++G(d,p)/6-31G
6-31++G(2d,2p)/6-31G
6-311G/6-31G
6-311(d)G/6-31G
6-311+(d)G/6-31G
6-311+(d,p)G/6-31G
Energia (Hartrees)
-40.1805
-40.1951
-40.1956
-40.2021
-40.2021
-40.2042
-40.18819
-40.20263
-40.20276
-4020907
6-31gd
Sto-3g
3-21G
4-31G
6-31G(d,p)
6-31+G(d,p)
6-31++G(d,p)
6-311G(d,p)
6-311++G(d,p)
6-311G(3df,3pd)
6-311++G(3df,3pd)
Parte N2
6-31G/6-31G
6-31G(d)/6-31G
6-31+G(d)/6-31G
6-31+G(d,p)/6-31G
6-31++G(d,p)/6-31G
6-31++G(2d,2p)/6-31G
6-311G/6-31G
6-311G(d)/6-31G
6-311+G(d)/6-31G
6-311+G(d,p)/6-31G
6-311++G(d,p)/6-31G
6-311++G(2d,2p)/6-31G