Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1σ |
2505.24 |
3297.18 |
2 |
1 |
Yes |
none |
none |
| 2σ |
716.99 |
1013.49 |
2 |
1 |
Yes |
none |
none |
| 3σ |
246.84 |
509.35 |
2 |
1 |
Yes |
none |
none |
| 1π |
183.67 |
479.77 |
4 |
1 |
Yes |
none |
none |
| 4σ |
183.77 |
478.68 |
2 |
1 |
Yes |
none |
none |
| 5σ |
44.79 |
102.56 |
2 |
1 |
Yes |
none |
none |
| 6σ |
26.11 |
77.86 |
2 |
1 |
No |
none |
none |
| 2π |
19.50 |
80.86 |
4 |
1 |
No |
none |
none |
| 7σ |
18.38 |
75.71 |
2 |
1 |
No |
none |
none |
| 3π |
10.75 |
56.05 |
3 |
1 |
No |
3p |
B from CCSD(T) |
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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