Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
571.54 |
794.48 |
2 |
1 |
No |
none |
none |
2a1 |
45.59 |
72.42 |
2 |
1 |
No |
none |
none |
1e |
29.90 |
52.11 |
4 |
1 |
No |
none |
none |
3a1 |
24.7 |
65.41 |
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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