Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1 |
1876.92 |
2510.04 |
2 |
1 |
Yes |
none |
none |
2a1 |
717.04 |
1013.45 |
2 |
1 |
Yes |
none |
none |
1t2 |
717.04 |
1013.44 |
6 |
1 |
Yes |
none |
none |
3a1 |
171.63 |
359.77 |
2 |
1 |
Yes |
none |
none |
2t2 |
120.2 |
332.06 |
6 |
1 |
Yes |
none |
none |
4a1 |
45.75 |
99.63 |
2 |
1 |
Yes |
none |
none |
3t2 |
44.77 |
106.18 |
6 |
1 |
Yes |
none |
none |
5a1 |
21.93 |
82.47 |
2 |
1 |
No |
none |
B from OVGF |
4t2 |
19.73 |
81 |
6 |
1 |
No |
none |
B from OVGF |
1e |
18.15 |
80.59 |
4 |
1 |
No |
none |
B from OVGF |
5t2 |
17.29 |
84.73 |
6 |
1 |
No |
none |
B from CCSD(T) |
1t1 |
16.31 |
88.76 |
6 |
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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