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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