Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
1a |
2852.97 |
3731.1 |
2 |
1 |
Yes |
none |
none |
| 2a |
716.28 |
1013.43 |
2 |
1 |
Yes |
none |
none |
| 3a |
310.16 |
436.3 |
2 |
1 |
Yes |
none |
none |
| 4a |
287.65 |
593.31 |
2 |
1 |
Yes |
none |
none |
| 5a |
218.75 |
560.81 |
2 |
1 |
Yes |
none |
none |
| 6a |
218.67 |
561.76 |
2 |
1 |
Yes |
none |
none |
1a |
218.67 |
561.8 |
2 |
1 |
Yes |
none |
none |
| 7a |
44.64 |
99.71 |
2 |
1 |
Yes |
none |
none |
| 8a |
31.06 |
70.17 |
2 |
1 |
No |
3s |
none |
| 9a |
23.16 |
61.69 |
2 |
1 |
No |
none |
B from OVGF |
| 2a |
18.42 |
56.29 |
2 |
1 |
No |
none |
B from OVGF |
| 10a |
18.3 |
65.42 |
2 |
1 |
No |
none |
B from OVGF |
| 11a |
17.25 |
75.17 |
2 |
1 |
No |
none |
B from OVGF |
| 3a |
14.59 |
60.95 |
2 |
1 |
No |
none |
B from OVGF |
| 12a |
13.78 |
64.07 |
2 |
1 |
No |
none |
B from OVGF |
| 13a |
12.03 |
62.15 |
2 |
1 |
No |
3p |
B from CCSD(T) |
| 4a |
11.66 |
60.16 |
2 |
1 |
No |
3p |
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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