Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a |
305.79 |
436.13 |
2 |
1 |
Yes |
none |
none |
2a |
305.45 |
436.14 |
2 |
1 |
Yes |
none |
none |
3a |
305.34 |
436.15 |
2 |
1 |
Yes |
none |
none |
4a |
28.97 |
38.93 |
2 |
1 |
Yes |
none |
none |
5a |
22.58 |
37.25 |
2 |
1 |
No |
none |
B from OVGF |
6a |
18.68 |
32.93 |
2 |
1 |
No |
none |
B from OVGF |
7a |
15.90 |
27.01 |
2 |
1 |
No |
none |
B from OVGF |
8a |
14.57 |
32.04 |
2 |
1 |
No |
none |
B from OVGF |
1a |
14.50 |
25.17 |
2 |
1 |
No |
none |
B from OVGF |
9a |
13.29 |
31.14 |
2 |
1 |
No |
none |
B from OVGF |
10a |
12.36 |
31.12 |
2 |
1 |
No |
none |
B from OVGF |
2a |
9.95 |
27.25 |
2 |
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)
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ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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