Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1eg |
717.05 |
1013.49 |
4 |
1 |
No |
none |
none |
1eu |
717.05 |
1013.50 |
4 |
1 |
No |
none |
none |
1a2u |
717.05 |
1013.51 |
2 |
1 |
No |
none |
none |
1a1g |
717.05 |
1013.53 |
2 |
1 |
No |
none |
none |
2a1g |
314.56 |
436.28 |
2 |
1 |
No |
none |
none |
2a2u |
314.55 |
436.53 |
2 |
1 |
No |
none |
none |
3a1g |
48.90 |
88.82 |
2 |
1 |
Yes |
none |
none |
3a2u |
48.16 |
94.16 |
2 |
1 |
Yes |
none |
none |
2eu |
46.05 |
103.39 |
4 |
1 |
Yes |
none |
none |
2eg |
45.60 |
107.04 |
4 |
1 |
Yes |
none |
none |
4a1g |
29.74 |
69.84 |
2 |
1 |
No |
none |
none |
4a2u |
26.56 |
83.75 |
2 |
1 |
No |
none |
none |
5a1g |
24.98 |
65.27 |
2 |
1 |
No |
none |
none |
3eu |
24.12 |
74.26 |
4 |
1 |
No |
none |
none |
3eg |
23.17 |
78.30 |
4 |
1 |
No |
none |
none |
5a2u |
20.68 |
84.03 |
2 |
1 |
No |
none |
none |
4eg |
20.86 |
82.12 |
4 |
1 |
No |
none |
none |
4eu |
19.82 |
87.85 |
4 |
1 |
No |
none |
none |
5eu |
18.40 |
88.57 |
4 |
1 |
No |
none |
none |
5eg |
16.36 |
94.04 |
4 |
1 |
No |
none |
none |
6a1g |
17.56 |
95.50 |
2 |
1 |
No |
none |
none |
6a2u |
17.39 |
93.54 |
2 |
1 |
No |
none |
none |
7a1g |
14.48 |
79.89 |
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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