Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1b1 |
716.38 |
1013.52 |
2 |
1 |
No |
none |
none |
1a1 |
716.38 |
1013.53 |
2 |
1 |
No |
none |
none |
2a1 |
210.55 |
296.92 |
2 |
1 |
No |
none |
none |
3a1 |
45.43 |
100.22 |
2 |
1 |
Yes |
none |
none |
2b1 |
44.28 |
106.16 |
2 |
1 |
Yes |
none |
none |
4a1 |
22.85 |
81.92 |
2 |
1 |
No |
none |
none |
3b1 |
21.06 |
82.08 |
2 |
1 |
No |
none |
none |
5a1 |
15.32 |
79.70 |
2 |
1 |
No |
none |
none |
1b2 |
14.85 |
75.12 |
2 |
1 |
No |
none |
none |
1a2 |
13.13 |
86.22 |
2 |
1 |
No |
none |
none |
4b1 |
13.58 |
91.93 |
2 |
1 |
No |
none |
none |
6a1 |
8.45 |
32.52 |
1 |
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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