Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
305.91 |
436.16 |
2 |
1 |
Yes |
none |
none |
1b2 |
305.39 |
436.12 |
2 |
1 |
Yes |
none |
none |
2a1 |
305.39 |
436.14 |
2 |
1 |
Yes |
none |
none |
3a1 |
305.09 |
436.13 |
2 |
1 |
Yes |
none |
none |
4a1 |
29.62 |
38.1 |
2 |
1 |
Yes |
none |
none |
2b2 |
22.76 |
35.04 |
2 |
1 |
No |
none |
B from OVGF |
5a1 |
25.21 |
37.71 |
2 |
1 |
Yes |
none |
none |
6a1 |
17.68 |
34.93 |
2 |
1 |
No |
none |
B from OVGF |
3b2 |
15.36 |
26.62 |
2 |
1 |
No |
none |
B from OVGF |
7a1 |
15.22 |
28.96 |
2 |
1 |
No |
none |
B from OVGF |
1b1 |
15 |
23.88 |
2 |
1 |
No |
none |
B from OVGF |
1a2 |
13.71 |
26.96 |
2 |
1 |
No |
none |
B from OVGF |
4b2 |
13.27 |
28.77 |
2 |
1 |
No |
none |
B from OVGF |
8a1 |
12.9 |
33.96 |
2 |
1 |
No |
none |
B from OVGF |
5b2 |
11.89 |
34.6 |
2 |
1 |
No |
none |
B from OVGF |
2b1 |
9.5 |
27.88 |
2 |
1 |
No |
none |
B from est. 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)
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ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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