Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
306.22 |
435.99 |
2 |
1 |
Yes |
none |
none |
2a1 |
306.07 |
436.11 |
2 |
1 |
Yes |
none |
none |
3a1 |
305.76 |
435.88 |
2 |
1 |
Yes |
none |
none |
1b2 |
305.74 |
436.11 |
2 |
1 |
Yes |
none |
none |
2b2 |
305.59 |
436.08 |
2 |
1 |
Yes |
none |
none |
4a1 |
305.59 |
436.09 |
2 |
1 |
Yes |
none |
none |
5a1 |
31.67 |
38.87 |
2 |
1 |
Yes |
none |
none |
6a1 |
27.97 |
41.44 |
2 |
1 |
Yes |
none |
none |
3b2 |
26.42 |
42.7 |
2 |
1 |
Yes |
none |
none |
7a1 |
18.21 |
39 |
2 |
1 |
No |
none |
none |
4b2 |
17.95 |
34.27 |
2 |
1 |
No |
none |
none |
8a1 |
17.51 |
33.99 |
2 |
1 |
No |
none |
none |
9a1 |
16.76 |
30.25 |
2 |
1 |
No |
none |
none |
5b2 |
14.99 |
28.67 |
2 |
1 |
No |
none |
none |
6b2 |
13.82 |
34.76 |
2 |
1 |
No |
none |
none |
10a1 |
13.44 |
41.07 |
2 |
1 |
No |
none |
none |
11a1 |
12.66 |
35.97 |
2 |
1 |
No |
none |
none |
1b1 |
12.57 |
23.77 |
2 |
1 |
No |
none |
none |
7b2 |
12 |
36.33 |
2 |
1 |
No |
none |
none |
2b1 |
9.4 |
27.74 |
2 |
1 |
No |
none |
none |
1a2 |
8.59 |
29.67 |
2 |
1 |
No |
none |
none |
B: Binding Energy
U: Average Kinetic Energy
N: Electron Occupation Number
Q: Dipole Constant
Double Ion.: Double Ionization Included
Special Calc.: Modified BEB theory (if appropriate)
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ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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