Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
4a1 |
192.73 |
195.79 |
2 |
1 |
No |
none |
none |
5a1 |
140.56 |
182.70 |
2 |
1 |
No |
none |
none |
2e |
140.55 |
182.68 |
4 |
1 |
No |
none |
none |
6a1 |
44.538 |
136.36 |
2 |
1 |
No |
none |
none |
3e |
44.578 |
136.01 |
4 |
1 |
No |
none |
none |
4e |
44.477 |
136.43 |
4 |
1 |
No |
none |
none |
7a1 |
19.343 |
40.919 |
2 |
1 |
No |
none |
none |
5e |
12.957 |
28.568 |
4 |
1 |
No |
none |
none |
8a1 |
9.029 |
34.153 |
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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