Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1a |
305.71 |
436.11 |
2 |
1 |
Yes |
none |
none |
| 2a |
305.57 |
436.18 |
2 |
1 |
Yes |
none |
none |
| 3a |
305.35 |
436.16 |
2 |
1 |
Yes |
none |
none |
| 4a |
305.28 |
436.16 |
2 |
1 |
Yes |
none |
none |
| 5a |
29.36 |
37.44 |
2 |
1 |
Yes |
none |
none |
| 6a |
26.89 |
38.18 |
2 |
1 |
Yes |
none |
none |
| 7a |
23.29 |
35.89 |
2 |
1 |
No |
none |
none |
| 8a |
18.58 |
31.86 |
2 |
1 |
No |
none |
B from OVGF |
| 9a |
15.97 |
26.32 |
2 |
1 |
No |
none |
B from OVGF |
| 10a |
15.08 |
29.01 |
2 |
1 |
No |
none |
B from OVGF |
| 11a |
14.76 |
27.37 |
2 |
1 |
No |
none |
B from OVGF |
| 12a |
13.52 |
30.33 |
2 |
1 |
No |
none |
B from OVGF |
| 13a |
13.04 |
31.07 |
2 |
1 |
No |
none |
B from OVGF |
| 14a |
12.38 |
29.95 |
2 |
1 |
No |
none |
B from OVGF |
| 15a |
11.92 |
32.02 |
2 |
1 |
No |
none |
B from OVGF |
| 16a |
9.86 |
27.84 |
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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