Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a |
306.59 |
436.06 |
2 |
1 |
Yes |
none |
none |
2a |
306.2 |
436.16 |
2 |
1 |
Yes |
none |
none |
3a |
305.98 |
435.86 |
2 |
1 |
Yes |
none |
none |
4a |
305.73 |
436.23 |
2 |
1 |
Yes |
none |
none |
5a |
29.76 |
42.66 |
2 |
1 |
Yes |
none |
none |
6a |
27.41 |
46.97 |
2 |
1 |
Yes |
none |
none |
7a |
23.01 |
38.87 |
2 |
1 |
No |
none |
none |
8a |
17.79 |
32.83 |
2 |
1 |
No |
none |
B from OVGF |
9a |
16.54 |
30.84 |
2 |
1 |
No |
none |
B from OVGF |
10a |
15.32 |
35.72 |
2 |
1 |
No |
none |
B from OVGF |
11a |
13.53 |
31.07 |
2 |
1 |
No |
none |
B from OVGF |
1a |
11.99 |
26.34 |
2 |
1 |
No |
none |
B from OVGF |
12a |
10.47 |
29.97 |
2 |
1 |
No |
none |
B from OVGF |
2a |
9.63 |
29.11 |
2 |
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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