Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
1a |
2510.26 |
3297.33 |
2 |
1 |
Yes |
none |
none |
| 2a |
718.11 |
1013.47 |
2 |
1 |
Yes |
none |
none |
| 3a |
716.22 |
1013.48 |
2 |
1 |
Yes |
none |
none |
1a |
716.21 |
1013.49 |
2 |
1 |
Yes |
none |
none |
| 4a |
250.84 |
510.27 |
2 |
1 |
Yes |
none |
none |
| 5a |
187.88 |
479.27 |
2 |
1 |
Yes |
none |
none |
| 2a |
187.73 |
478.44 |
2 |
1 |
Yes |
none |
none |
| 6a |
187.37 |
478.83 |
2 |
1 |
Yes |
none |
none |
| 7a |
47.20 |
97.14 |
2 |
1 |
Yes |
none |
none |
| 3a |
44.13 |
103.14 |
2 |
1 |
Yes |
none |
none |
| 8a |
43.97 |
105.87 |
2 |
1 |
Yes |
none |
none |
| 9a |
28.43 |
88.56 |
2 |
1 |
No |
none |
none |
| 4a |
22.61 |
79.32 |
2 |
1 |
No |
none |
none |
| 10a |
22.01 |
76.19 |
2 |
1 |
No |
none |
none |
| 11a |
21.31 |
77.66 |
2 |
1 |
No |
none |
none |
| 5a |
20.24 |
82.54 |
2 |
1 |
No |
none |
none |
| 12a |
18.77 |
84.29 |
2 |
1 |
No |
none |
none |
| 6a |
18.44 |
84.68 |
2 |
1 |
No |
none |
none |
| 13a |
18.08 |
87.23 |
2 |
1 |
No |
none |
none |
| 7a |
17.75 |
90.34 |
2 |
1 |
No |
none |
none |
| 14a |
14.69 |
84.10 |
2 |
1 |
No |
none |
none |
| 15a |
11.08 |
81.36 |
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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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