Molecular Orbital Constants
 
Mol. Orbital | 
B (eV) | 
U (eV) | 
N | 
Q | 
Double Ion. | 
Special Calc. | 
Remarks | 
 
 2e  | 
288.14 | 
592.84 | 
4 | 
1 | 
Yes | 
none | 
none | 
 
 2a1  | 
288.14 | 
592.85 | 
2 | 
1 | 
Yes | 
none | 
none | 
 
 3e  | 
219.20 | 
561.12 | 
4 | 
1 | 
Yes | 
none | 
none | 
 
 3a1  | 
219.20 | 
561.18 | 
2 | 
1 | 
Yes | 
none | 
none | 
 
 1e  | 
219.17 | 
561.85 | 
4 | 
1 | 
Yes | 
none | 
none | 
 
 1a2  | 
219.17 | 
561.86 | 
2 | 
1 | 
Yes | 
none | 
none | 
 
 4e  | 
219.16 | 
562.01 | 
4 | 
1 | 
Yes | 
none | 
none | 
 
 1a2  | 
219.16 | 
561.96 | 
2 | 
1 | 
Yes | 
none | 
none | 
 
 4a1  | 
211.65 | 
296.95 | 
2 | 
1 | 
Yes | 
none | 
none | 
 
 5a1  | 
32.10 | 
70.01 | 
2 | 
1 | 
Yes | 
none | 
none | 
 
 5e  | 
30.47 | 
80.03 | 
4 | 
1 | 
Yes | 
none | 
none | 
 
 6a1  | 
19.21 | 
60.40 | 
2 | 
1 | 
No | 
none | 
none | 
 
 6e  | 
16.61 | 
55.94 | 
4 | 
1 | 
No | 
none | 
none | 
 
 2a2  | 
14.16 | 
49.88 | 
2 | 
1 | 
No | 
none | 
none | 
 
 7e  | 
12.70 | 
62.76 | 
4 | 
1 | 
No | 
3p | 
none | 
 
 2e  | 
11.78 | 
61.32 | 
4 | 
1 | 
No | 
3p | 
none | 
 
 2a2  | 
11.73 | 
67.17 | 
2 | 
1 | 
No | 
3p | 
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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