Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
306.53 |
436.08 |
2 |
1 |
Yes |
none |
none |
1b2 |
305.88 |
436.06 |
2 |
1 |
Yes |
none |
none |
2a1 |
305.88 |
436.13 |
2 |
1 |
Yes |
none |
none |
3a1 |
29.27 |
43.81 |
2 |
1 |
Yes |
none |
none |
2b2 |
26.11 |
41.25 |
2 |
1 |
Yes |
none |
none |
4a1 |
17.64 |
35.54 |
2 |
1 |
No |
none |
B from OVGF |
3b2 |
15.47 |
37.09 |
2 |
1 |
No |
none |
B from OVGF |
1e |
15.10 |
26.10 |
4 |
1 |
No |
none |
B from OVGF |
2e |
10.22 |
28.21 |
4 |
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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