Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1ag |
305.97 |
435.95 |
2 |
1 |
Yes |
none |
none |
1bu |
305.95 |
436.22 |
2 |
1 |
Yes |
none |
none |
2ag |
305.69 |
436.17 |
2 |
1 |
Yes |
none |
none |
2bu |
305.69 |
436.18 |
2 |
1 |
Yes |
none |
none |
3ag |
29.76 |
40.25 |
2 |
1 |
Yes |
none |
none |
3bu |
27.27 |
41.5 |
2 |
1 |
Yes |
none |
none |
4ag |
22.56 |
37.6 |
2 |
1 |
No |
none |
none |
4bu |
18.51 |
30.46 |
2 |
1 |
No |
none |
B from OVGF |
5bu |
15.85 |
31.33 |
2 |
1 |
No |
none |
B from OVGF |
5ag |
15.58 |
28.72 |
2 |
1 |
No |
none |
B from OVGF |
6ag |
13.72 |
37.67 |
2 |
1 |
No |
none |
B from OVGF |
6bu |
13.62 |
29.62 |
2 |
1 |
No |
none |
B from OVGF |
7ag |
12.31 |
31.34 |
2 |
1 |
No |
none |
B from OVGF |
1au |
11.54 |
24.83 |
2 |
1 |
No |
none |
B from OVGF |
1bg |
9.14 |
27.78 |
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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