Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
305.82 |
435.71 |
2 |
1 |
Yes |
none |
UHF(averaged) |
1b1 |
305.50 |
436.13 |
2 |
1 |
Yes |
none |
none |
2a1 |
305.37 |
436.52 |
2 |
1 |
Yes |
none |
none |
3a1 |
29.06 |
40.11 |
2 |
1 |
Yes |
none |
none |
2b1 |
22.22 |
38.53 |
2 |
1 |
No |
none |
B from OVGF |
4a1 |
18.90 |
32.55 |
2 |
1 |
No |
none |
B from OVGF |
5a1 |
16.38 |
26.98 |
2 |
1 |
No |
none |
B from OVGF |
3b1 |
15.04 |
32.24 |
2 |
1 |
No |
none |
B from OVGF |
4b1 |
13.65 |
32.38 |
2 |
1 |
No |
none |
B from OVGF |
6a1 |
12.96 |
30.58 |
2 |
1 |
No |
none |
B from OVGF |
1b2 |
10.94 |
26.63 |
2 |
1 |
No |
none |
B from OVGF |
1a2 |
8.02 |
31.57 |
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)
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ASCII Table of Molecular Orbital Constants
Chemical Structure and Data from the NIST Chemistry WebBook
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