Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a |
560.12 |
794.56 |
2 |
|
Yes |
none |
none |
2a |
308.01 |
436.01 |
2 |
|
Yes |
none |
none |
3a |
306.49 |
435.96 |
2 |
|
Yes |
none |
none |
4a |
37.99 |
72.42 |
2 |
|
Yes |
none |
none |
5a |
26.12 |
43.16 |
2 |
|
No |
none |
B partly from OVGF (only beta) |
6a |
19.80 |
42.09 |
2 |
|
No |
none |
B from OVGF |
7a |
16.98 |
40.86 |
2 |
|
No |
none |
B from OVGF |
8a |
15.78 |
50.53 |
2 |
|
No |
none |
B from OVGF |
9a |
14.81 |
34.80 |
2 |
|
No |
none |
B from OVGF |
1a |
13.74 |
45.58 |
2 |
|
No |
none |
B from OVGF |
10a |
10.72 |
57.58 |
2 |
|
No |
none |
B from OVGF |
2a |
10.20 |
35.04 |
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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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