Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1e |
716.78 |
1013.14 |
4 |
1 |
No |
none |
none |
1a1 |
716.78 |
1013.17 |
2 |
1 |
No |
none |
none |
2a1 |
211.62 |
296.69 |
2 |
1 |
No |
none |
none |
3a1 |
45.96 |
98.89 |
2 |
1 |
Yes |
none |
none |
2e |
44.78 |
105.07 |
4 |
1 |
Yes |
none |
none |
4a1 |
23.39 |
82.44 |
2 |
1 |
No |
none |
none |
3e |
22.17 |
78.29 |
4 |
1 |
No |
none |
none |
1a2 |
18.71 |
71.95 |
2 |
1 |
No |
none |
none |
4e |
17.21 |
87.53 |
4 |
1 |
No |
none |
none |
1e |
15.95 |
85.63 |
4 |
1 |
No |
none |
none |
1a2 |
16.11 |
93.37 |
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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