Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1e |
717.68 |
1013.31 |
4 |
1 |
Yes |
none |
UHF(averaged) |
1a1 |
717.67 |
1013.33 |
2 |
1 |
Yes |
none |
none |
2a1 |
313.60 |
436.43 |
2 |
1 |
Yes |
none |
none |
3a1 |
47.82 |
92.38 |
2 |
1 |
Yes |
none |
none |
2e |
45.39 |
105.15 |
4 |
1 |
Yes |
none |
none |
4a1 |
24.70 |
84.37 |
2 |
1 |
No |
none |
B from OVGF |
3e |
21.44 |
77.03 |
4 |
1 |
No |
none |
B from OVGF |
5a1 |
20.07 |
69.93 |
2 |
1 |
No |
none |
B from OVGF |
4e |
17.99 |
86.59 |
4 |
1 |
No |
none |
B from OVGF |
5e |
17.07 |
90.60 |
4 |
1 |
No |
none |
B from OVGF |
1a2 |
16.50 |
94.64 |
2 |
1 |
No |
none |
B from OVGF |
6a1 |
11.1 |
73.10 |
1 |
1 |
No |
none |
Vertical ionization energy from Horn et al, Ber. Bunsenges. Phys. Chem. 99, 323 (1995). |
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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