Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 3a1 |
169.13 |
360.19 |
2 |
1 |
Yes |
none |
none |
| 2b1 |
117.52 |
331.76 |
2 |
1 |
Yes |
none |
none |
| 4a1 |
117.47 |
332.52 |
2 |
1 |
Yes |
none |
none |
| 1b2 |
117.47 |
331.38 |
2 |
1 |
Yes |
none |
none |
| 5a1 |
43.89 |
102.17 |
2 |
1 |
Yes |
none |
none |
| 3b1 |
43.22 |
106.55 |
2 |
1 |
Yes |
none |
none |
| 6a1 |
21.56 |
80.10 |
2 |
1 |
No |
none |
none |
| 4b1 |
19.53 |
84.66 |
2 |
1 |
No |
none |
none |
| 7a1 |
18.97 |
77.67 |
2 |
1 |
No |
none |
none |
| 2b2 |
18.60 |
77.19 |
2 |
1 |
No |
none |
none |
| 1a2 |
17.75 |
83.62 |
2 |
1 |
No |
none |
none |
| 5b1 |
17.36 |
88.13 |
2 |
1 |
No |
none |
none |
| 8a1 |
10.78 |
15.40 |
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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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