Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
306.36 |
435.55 |
2 |
1 |
Yes |
none |
UHF(averaged) |
2a1 |
305.99 |
436.01 |
2 |
1 |
Yes |
none |
none |
3a1 |
305.57 |
436.54 |
2 |
1 |
Yes |
none |
none |
4a1 |
28.98 |
45.42 |
2 |
1 |
Yes |
none |
none |
5a1 |
22.68 |
42.88 |
2 |
1 |
No |
none |
B from OVGF |
6a1 |
18.11 |
33.63 |
2 |
1 |
No |
none |
B from OVGF |
7a1 |
16.12 |
36.64 |
2 |
1 |
No |
none |
B from OVGF |
1b2 |
15.58 |
26.27 |
2 |
1 |
No |
none |
B from OVGF |
1b1 |
11.52 |
28.38 |
2 |
1 |
No |
none |
B from OVGF |
2b2 |
10.38 |
29.80 |
2 |
1 |
No |
none |
B from OVGF |
2b1 |
8.55 |
32.44 |
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
|