Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
2a1g |
166.71 |
359.68 |
2 |
1 |
No |
none |
none |
2a2u |
166.71 |
359.78 |
2 |
1 |
No |
none |
none |
1eu |
115.19 |
331.79 |
4 |
1 |
No |
none |
none |
3a1g |
115.19 |
331.68 |
2 |
1 |
No |
none |
none |
1eg |
115.19 |
331.83 |
4 |
1 |
No |
none |
none |
3a2u |
115.20 |
332.09 |
2 |
1 |
No |
none |
none |
4a1g |
20.604 |
29.637 |
2 |
1 |
No |
none |
none |
4a2u |
18.536 |
29.153 |
2 |
1 |
No |
none |
none |
2eu |
13.619 |
22.212 |
4 |
1 |
No |
none |
none |
2eg |
12.912 |
23.100 |
4 |
1 |
No |
none |
none |
5a1g |
9.7 |
29.580 |
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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