Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
422.61 |
601.69 |
2 |
1 |
No |
none |
none |
2a1 |
31.13 |
48.49 |
2 |
1 |
No |
none |
none |
1e |
17.19 |
35.62 |
4 |
1 |
No |
none |
none |
3a1 |
10.85 |
43.25 |
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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