Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1ag |
305.5 |
435.89 |
2 |
1 |
Yes |
none |
none |
| 1bu |
305.45 |
436.37 |
2 |
1 |
Yes |
none |
none |
| 2ag |
305.33 |
436.15 |
2 |
1 |
Yes |
none |
none |
| 2bu |
305.33 |
436.15 |
2 |
1 |
Yes |
none |
none |
| 3ag |
29.29 |
38.61 |
2 |
1 |
Yes |
none |
none |
| 3bu |
26.73 |
35.53 |
2 |
1 |
Yes |
none |
none |
| 4ag |
23.9 |
38.1 |
2 |
1 |
No |
none |
none |
| 4bu |
18.27 |
30.91 |
2 |
1 |
No |
none |
B from OVGF |
| 5bu |
15.06 |
30.49 |
2 |
1 |
No |
none |
B from OVGF |
| 5ag |
15.09 |
29.42 |
2 |
1 |
No |
none |
B from OVGF |
| 1au |
14.53 |
24.71 |
2 |
1 |
No |
none |
B from OVGF |
| 1bg |
14.14 |
25.68 |
2 |
1 |
No |
none |
B from OVGF |
| 6bu |
13.27 |
28.92 |
2 |
1 |
No |
none |
B from OVGF |
| 6ag |
12.77 |
33.73 |
2 |
1 |
No |
none |
B from OVGF |
| 7ag |
11.98 |
32.7 |
2 |
1 |
No |
none |
B from OVGF |
| 2au |
9.38 |
28.64 |
2 |
1 |
No |
none |
B from est. 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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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