Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
315.92 |
436.20 |
2 |
1 |
No |
none |
none |
2a1 |
33.67 |
33.40 |
2 |
1 |
No |
none |
none |
3a1 |
25.87 |
27.79 |
2 |
1 |
No |
none |
none |
1b2 |
24.48 |
28.73 |
2 |
1 |
No |
none |
none |
1b1 |
22.08 |
29.42 |
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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