Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
306.24 |
436.09 |
2 |
1 |
Yes |
none |
none |
2a1 |
305.82 |
435.95 |
2 |
1 |
Yes |
none |
none |
3a1 |
305.38 |
436.14 |
2 |
1 |
Yes |
none |
none |
4a1 |
28.80 |
42.70 |
2 |
1 |
Yes |
none |
none |
5a1 |
26.10 |
42.28 |
2 |
1 |
No |
none |
none |
6a1 |
17.80 |
33.68 |
2 |
1 |
No |
none |
B from OVGF |
7a1 |
15.39 |
37.09 |
2 |
1 |
No |
none |
B from OVGF |
1e |
15.02 |
25.75 |
4 |
1 |
No |
none |
B from OVGF |
2e |
10.48 |
29.49 |
4 |
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
|