Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
560.04 |
794.47 |
2 |
|
Yes |
none |
none |
2a1 |
308.79 |
436.04 |
2 |
|
Yes |
none |
none |
3a1 |
38.38 |
73.38 |
2 |
|
Yes |
none |
none |
4a1 |
21.71 |
44.02 |
2 |
|
No |
none |
B from OVGF |
1b2 |
17.19 |
36.50 |
2 |
|
No |
none |
B from OVGF |
5a1 |
16.24 |
60.83 |
2 |
|
No |
none |
B from OVGF |
1b1 |
14.47 |
47.36 |
2 |
|
No |
none |
B from OVGF |
2b2 |
10.81 |
54.70 |
2 |
|
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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