Molecular Orbital Constants
Mol.
Orbital |
B (eV) |
U (eV) |
N |
Q |
Double
Ion. |
Special
Calc. |
Remarks |
| 1a1 |
2507.10 |
3297.18 |
2 |
1 |
Yes |
none |
none |
| 1b1 |
717.08 |
1013.44 |
2 |
1 |
Yes |
none |
none |
| 2a1 |
717.08 |
1013.45 |
2 |
1 |
Yes |
none |
none |
| 3a1 |
247.70 |
509.31 |
2 |
1 |
Yes |
none |
none |
| 2b1 |
184.64 |
478.48 |
2 |
1 |
Yes |
none |
none |
| 4a1 |
184.58 |
478.96 |
2 |
1 |
Yes |
none |
none |
| 1b2 |
184.46 |
480.49 |
2 |
1 |
Yes |
none |
none |
| 5a1 |
45.92 |
98.57 |
2 |
1 |
Yes |
none |
none |
| 3b1 |
44.66 |
106.08 |
2 |
1 |
Yes |
none |
none |
| 6a1 |
27.03 |
84.14 |
2 |
1 |
No |
none |
none |
| 4b1 |
21.35 |
82.41 |
2 |
1 |
No |
none |
none |
| 7a1 |
20.72 |
75.54 |
2 |
1 |
No |
none |
none |
| 2b2 |
20.61 |
76.86 |
2 |
1 |
No |
none |
none |
| 1a2 |
19.31 |
86.94 |
2 |
1 |
No |
none |
none |
| 5b1 |
18.35 |
89.89 |
2 |
1 |
No |
none |
none |
| 8a1 |
16.53 |
78.18 |
2 |
1 |
No |
none |
none |
| 3b2 |
10.28 |
64.86 |
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)
|
ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
|
