Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1a1 |
306.36 |
435.55 |
2 |
1 |
Yes |
none |
UHF(averaged) |
| 2a1 |
305.99 |
436.01 |
2 |
1 |
Yes |
none |
none |
| 3a1 |
305.57 |
436.54 |
2 |
1 |
Yes |
none |
none |
| 4a1 |
28.98 |
45.42 |
2 |
1 |
Yes |
none |
none |
| 5a1 |
22.68 |
42.88 |
2 |
1 |
No |
none |
B from OVGF |
| 6a1 |
18.11 |
33.63 |
2 |
1 |
No |
none |
B from OVGF |
| 7a1 |
16.12 |
36.64 |
2 |
1 |
No |
none |
B from OVGF |
| 1b2 |
15.58 |
26.27 |
2 |
1 |
No |
none |
B from OVGF |
| 1b1 |
11.52 |
28.38 |
2 |
1 |
No |
none |
B from OVGF |
| 2b2 |
10.38 |
29.80 |
2 |
1 |
No |
none |
B from OVGF |
| 2b1 |
8.55 |
32.44 |
1 |
1 |
No |
none |
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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