Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a![prime](/Images/prime.gif) |
306.18 |
435.63 |
2 |
1 |
Yes |
none |
UHF (averaged) |
2a![prime](/Images/prime.gif) |
305.51 |
436.63 |
2 |
1 |
Yes |
none |
none |
3a![prime](/Images/prime.gif) |
28.13 |
42.5 |
2 |
1 |
No |
none |
none |
4a![prime](/Images/prime.gif) |
19.23 |
33.39 |
2 |
1 |
No |
none |
B from OVGF |
5a![prime](/Images/prime.gif) |
15.84 |
30.43 |
2 |
1 |
No |
none |
B from OVGF |
6a![prime](/Images/prime.gif) |
14.9 |
29.73 |
2 |
1 |
No |
none |
B from OVGF |
1a![double prime](/Images/prime2.gif) |
10.61 |
27.82 |
2 |
1 |
No |
none |
B from OVGF |
7a![prime](/Images/prime.gif) |
9.54 |
33.52 |
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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