Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
2512.56 |
3297.40 |
2 |
|
Yes |
none |
none |
1b2 |
718.72 |
1013.45 |
2 |
|
Yes |
none |
none |
2a1 |
718.72 |
1013.45 |
2 |
|
Yes |
none |
none |
3a1 |
716.17 |
1013.45 |
2 |
|
Yes |
none |
none |
1b1 |
716.17 |
1013.45 |
2 |
|
Yes |
none |
none |
4a1 |
252.84 |
510.40 |
2 |
|
Yes |
none |
none |
2b2 |
189.72 |
478.55 |
2 |
|
Yes |
none |
none |
2b1 |
189.72 |
478.74 |
2 |
|
Yes |
none |
none |
5a1 |
189.62 |
479.44 |
2 |
|
Yes |
none |
none |
6a1 |
48.97 |
92.90 |
2 |
|
Yes |
none |
none |
3b2 |
46.94 |
105.15 |
2 |
|
Yes |
none |
none |
3b1 |
44.46 |
101.99 |
2 |
|
Yes |
none |
none |
7a1 |
43.96 |
107.55 |
2 |
|
Yes |
none |
none |
8a1 |
29.41 |
93.61 |
2 |
|
Yes |
none |
none |
4b2 |
23.97 |
83.24 |
2 |
|
No |
none |
none |
4b1 |
23.80 |
79.70 |
2 |
|
No |
none |
none |
9a1 |
23.37 |
73.23 |
2 |
|
No |
none |
none |
1a2 |
21.91 |
80.25 |
2 |
|
No |
none |
none |
5b2 |
20.25 |
90.00 |
2 |
|
No |
none |
none |
10a1 |
20.24 |
84.97 |
2 |
|
No |
none |
none |
5b1 |
20.13 |
83.48 |
2 |
|
No |
none |
none |
6b2 |
18.29 |
87.25 |
2 |
|
No |
none |
none |
11a1 |
18.29 |
87.40 |
2 |
|
No |
none |
none |
6b1 |
18.03 |
92.68 |
2 |
|
No |
none |
none |
2a2 |
17.84 |
93.16 |
2 |
|
No |
none |
none |
12a1 |
12.82 |
85.04 |
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
|