n |
QAl
|
NEC(Al) |
NEC(Be) |
1 |
-0.167 |
[core]3s1.963p1.183d0.03
|
[core]2s1.612p0.22
|
2 |
-0.621 |
[core]3s1.903p1.663d0.05
|
[core]2s1.372p0.31
|
3 |
-0.821 |
[core]3s1.893p1.874s0.013d0.05
|
[core]2s1.332p0.373s0.023p0.013d0.01
|
4 |
-0.658 |
[core]3s1.833p1.773d0.05
|
[core]2s1.30-1.432p0.37-0.533p0.013d0.01
|
5 |
-1.044 |
[core]3s1.793p2.183d0.07
|
[core]2s1.18-1.452p0.37-0.563s0.013p0.013d0.01-0.07
|
6 |
-1.435 |
[core]3s1.763p2.563d0.10
|
[core]2s1.15-1.232p0.34-0.703p0.013d0.01-0.10
|
7 |
-1.306 |
[core]3s1.793p2.404s0.013d0.10
|
[core]2s1.20-1.252p0.49-0.683p0.013d0.02-0.10
|
8 |
-1.679 |
[core]3s1.763p2.784s0.013d0.12
|
[core]2s1.18-1.312p0.42-0.683p0.013d0.02-0.04
|
9 |
-2.285 |
[core]3s1.783p3.304s0.053d0.15
|
[core]2s1.13-1.272p0.43-0.593p0.01-0.033d0.01-0.05
|
10 |
-2.403 |
[core]3s1.733p3.484s0.043d0.15
|
[core]2s1.07-1.282p0.50-0.643p0.01-0.033d0.02-0.05
|
11 |
-2.336 |
[core]3s1.713p3.414s0.033d0.17
|
[core]2s1.10-1.342p0.34-0.713p0.01-0.033d0.02-0.06
|
12 |
-2.331 |
[core]3s1.693p3.424s0.033d0.18
|
[core]2s1.07-1.372p0.31-0.763p0.01-0.033d0.02-0.05
|