Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
569.47 |
794.66 |
2 |
1 |
No |
none |
none |
1b1 |
563.07 |
794.48 |
2 |
1 |
No |
none |
none |
2a1 |
563.07 |
794.50 |
2 |
1 |
No |
none |
none |
3a1 |
50.16 |
78.21 |
2 |
1 |
No |
none |
none |
2b1 |
40.63 |
80.62 |
2 |
1 |
No |
none |
none |
4a1 |
29.11 |
89.34 |
2 |
1 |
No |
none |
none |
5a1 |
23.66 |
69.13 |
2 |
1 |
No |
none |
none |
1b2 |
22.74 |
58.55 |
2 |
1 |
No |
none |
none |
3b1 |
22.36 |
77.09 |
2 |
1 |
No |
none |
none |
4b1 |
15.33 |
73.82 |
2 |
1 |
No |
none |
none |
6a1 |
14.65 |
76.56 |
2 |
1 |
No |
none |
none |
1a2 |
12.75 |
65.12 |
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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