Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a |
315.15 |
436.08 |
2 |
1 |
No |
ion |
none |
1b1 |
315.12 |
436.44 |
2 |
1 |
No |
ion |
none |
2a |
33.52 |
40.73 |
2 |
1 |
No |
ion |
none |
2b1 |
28.22 |
36.01 |
2 |
1 |
No |
ion |
none |
1b2 |
24.41 |
27.06 |
2 |
1 |
No |
ion |
none |
3a |
23.30 |
35.07 |
2 |
1 |
No |
ion |
none |
1b3 |
21.81 |
29.99 |
2 |
1 |
No |
ion |
none |
2b3 |
19.21 |
29.54 |
1 |
1 |
No |
ion |
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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