Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a |
561.08 |
794.48 |
2 |
|
Yes |
none |
none |
2a |
308.96 |
436.11 |
2 |
|
Yes |
none |
none |
3a |
39.42 |
75.22 |
2 |
|
Yes |
none |
none |
4a |
20.61 |
50.28 |
2 |
|
No |
none |
B from OVGF |
5a |
17.30 |
53.81 |
2 |
|
No |
none |
B from OVGF |
1a |
15.39 |
50.69 |
2 |
|
No |
none |
B from OVGF |
6a |
14.84 |
53.32 |
2 |
|
No |
none |
B from OVGF |
7a |
9.20 |
50.07 |
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
|