Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a  |
563.1 |
793.52 |
1 |
1 |
Yes |
none |
none |
2a  |
562.63 |
794.31 |
1 |
1 |
Yes |
none |
none |
1a  |
562.43 |
794.62 |
1 |
1 |
Yes |
none |
none |
2a  |
561.97 |
795.64 |
1 |
1 |
Yes |
none |
none |
3a  |
43.02 |
74.6 |
1 |
1 |
Yes |
none |
none |
3a  |
41.29 |
71.78 |
1 |
1 |
Yes |
none |
none |
4a  |
28.85 |
85.88 |
1 |
1 |
No |
none |
B from OVGF |
4a  |
27.45 |
80.99 |
1 |
1 |
No |
none |
B from OVGF |
5a  |
19.46 |
57.55 |
1 |
1 |
No |
none |
B from OVGF |
5a  |
19.01 |
57.35 |
1 |
1 |
No |
none |
B from OVGF |
1a  |
17.3 |
64.42 |
1 |
1 |
No |
none |
B from OVGF |
6a  |
17.27 |
66.74 |
1 |
1 |
No |
none |
B from OVGF |
6a  |
16.7 |
66.31 |
1 |
1 |
No |
none |
B from OVGF |
1a  |
14.77 |
58.38 |
1 |
1 |
No |
none |
B from OVGF |
7a  |
12.5 |
73.07 |
1 |
1 |
No |
none |
B from OVGF |
2a  |
12.29 |
77.5 |
1 |
1 |
No |
none |
B from OVGF |
7a  |
11.35 |
71.24 |
1 |
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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