CNDO Molecular Orbital Calculations |
Methanol:(You can copy and paste these examples into the input box)
6 methanol example C 0.7333 0.0115 0.0000 O -0.6955 -0.0656 0.0000 H 1.0934 0.5490 0.9107 H 1.0934 0.5490 -0.9107 H 1.1599 -1.0124 0.0000 H -1.0408 0.8175 0.0000BF3:
4 BF3 example B 0.0 0.0 0.0 F 1.33 0.0 0.0 F -0.665 1.152 0.0 F -0.665 -1.152 0.0
J. A. Pople, G. A. Segal, "Approximate self-consistent molecular orbital theory. III.
CNDO results for AB2 and AB3 systems,"
J. Chem. Phys., 1966, 44(9), 3289-96.
J. A. Pople, G. A. Segal, "Approximate self-consistent molecular orbital theory. II.
Calculations with complete neglect of differential overlap,"
J. Chem. Phys., 1965, 43(10), S136-S149.
Colby College Chemistry, T. W. Shattuck, 5/10/2011