[Resume] [CV] [Detailed CV] [Selected articles] [Full Publication List ] [Movies] [Brooklyn College results] [City College results] [links] [Family Archive] [I am Looking for a Computational Scientist or less exciting position!]

Dr. Vasiliy S. Znamenskiy, Computational Scientist     Home: 1(718)238-0957     Cell: 1(718)223-0228 Quantum Chemistry Calculations

            Elements of Wiberg bond index matrix in the NAO basis
Atom numbers:           6-30    7-39   13-33   14-32   20-36   21-35   28-41   28-45   29-38   43-42   46-48
O-H dist.:            2.4228  2.1715  1.7936  1.8162  2.2706  2.4377  1.8981  1.7824  1.8340  1.8707  1.5912
W1, initial index:    0.0043  0.0063  0.0554  0.0348  0.0044  0.0021  0.0329  0.0708  0.0315  0.0443  0.1104
W2, index with F:     0.0041  0.0060  0.0547  0.0341  0.0042  0.0020  0.0324  0.0716  0.0306  0.0443  0.1102
W2 -W1 :             -0.0002 -0.0003 -0.0007 -0.0007 -0.0002 -0.0001 -0.0005  0.0008 -0.0009  0.0000 -0.0002
100% x (W2 -W1)/W1:     -4.7    -4.8    -1.3    -2.0    -4.5    -4.8    -1.5     1.1    -2.9     0.0    -0.2