System |
Calculated geometriesb,c,d | AIM Critical point properties | ELF Basins
| Digital
Repositorye |
X=Be, R=H
charge=0, n=2 |
Be-He: 1.4934Åb, 1.4745Åc,1.5050Åd
|
f ρ(r)Be-He 0.035; ∇2ρ(r) +0.376 | g
|
10042/to-2494
10042/to-2492
10042/to-2524
10042/to-2498 |
X=Be, R=CN
charge=0, n=2 |
Be-He: 1.4855Åb,1.4663Åc
|
- |
- |
10042/to-2459
10042/to-2467 |
X=Be, R=DIP
charge=0, n=2 |
Be-He: 1.5671Åb 2.2299Å,b,j ν 101 cm-1
|
10042/to-2893
10042/to-2899 |
X=B, R=H
charge=1, n=2 |
B-He: 1.2934Å,b1.2785Åc 1.6699Å, c,j 1.2875Åd
|
f ρ(r)B-He 0.082; ∇2ρ(r) +0.787
|
g
|
10042/to-2473
10042/to-2478
10042/to-2525
10042/to-2563
10042/to-2497 |
X=B, R=CN
charge=1, n=2 |
B-He: 1.2858Åb,1.2704Åc
|
ρ(r)B-He 0.082; ∇2ρ(r) +0.745
|
g |
10042/to-2493
10042/to-2470
10042/to-2454 |
X=B, R=DIP
charge=1, n=2 |
B-He: 1.3696Åb 1.688Å,c,j ν 268 cm-1
|
10042/to-2584
10042/to-2610 |
X=C, R=H
charge=2, n=2 |
C-He: 1.2086Åb, 1.1808Å,c,h 1.1905Åd
|
f ρ(r)C-He 0.161; ∇2ρ(r) +0.811
|
g
|
10042/to-2475
10042/to-2474
10042/to-2526
10042/to-2496 |
|
|