Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
2a1 |
166.88 |
359.80 |
2 |
1 |
No |
none |
none |
3a1 |
115.35 |
331.76 |
2 |
1 |
No |
none |
none |
1e |
115.35 |
331.92 |
4 |
1 |
No |
none |
none |
4a1 |
19.253 |
29.560 |
2 |
1 |
No |
none |
none |
2e |
13.304 |
22.883 |
4 |
1 |
No |
none |
none |
5a1 |
8.14 |
26.767 |
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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