Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
2514.41 |
3297.43 |
2 |
|
Yes |
none |
none |
2a1 |
718.64 |
1013.43 |
2 |
|
Yes |
none |
none |
1b1 |
717.67 |
1013.44 |
2 |
|
Yes |
none |
none |
1e |
717.67 |
1013.45 |
4 |
|
Yes |
none |
none |
3a1 |
717.67 |
1013.46 |
2 |
|
Yes |
none |
none |
4a1 |
254.41 |
510.35 |
2 |
|
Yes |
none |
none |
5a1 |
191.33 |
479.33 |
2 |
|
Yes |
none |
none |
2e |
191.42 |
478.95 |
4 |
|
Yes |
none |
none |
6a1 |
49.60 |
89.33 |
2 |
|
Yes |
none |
none |
3e |
46.15 |
102.32 |
4 |
|
Yes |
none |
none |
7a1 |
46.20 |
105.80 |
2 |
|
Yes |
none |
none |
2b1 |
44.82 |
110.03 |
2 |
|
Yes |
none |
none |
8a1 |
29.91 |
96.00 |
2 |
|
No |
none |
none |
4e |
24.73 |
81.05 |
4 |
|
No |
none |
none |
9a1 |
24.20 |
78.58 |
2 |
|
No |
none |
none |
1b2 |
22.17 |
76.03 |
2 |
|
No |
none |
none |
5e |
21.68 |
81.06 |
4 |
|
No |
none |
none |
3b1 |
20.01 |
88.13 |
2 |
|
No |
none |
none |
10a1 |
19.79 |
87.08 |
2 |
|
No |
none |
none |
4b1 |
19.04 |
87.96 |
2 |
|
No |
none |
none |
6e |
19.31 |
91.47 |
4 |
|
No |
none |
none |
7e |
19.05 |
93.02 |
4 |
|
No |
none |
none |
1a2 |
18.35 |
97.27 |
2 |
|
No |
none |
none |
11a1 |
11.70 |
92.80 |
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
|