Molecular Orbital Constants
Mol. Orbital |
B (eV) |
U (eV) |
N |
Q |
Double Ion. |
Special Calc. |
Remarks |
1a1g |
305.86 |
435.7 |
2 |
1 |
Yes |
none |
none |
1e1u |
305.84 |
435.86 |
4 |
1 |
Yes |
none |
none |
1e2g |
305.81 |
436.23 |
4 |
1 |
Yes |
none |
none |
1b1u |
305.8 |
436.41 |
2 |
1 |
Yes |
none |
none |
2a1g |
31.32 |
39.01 |
2 |
1 |
Yes |
none |
none |
2e1u |
27.64 |
42.09 |
4 |
1 |
Yes |
none |
none |
2e2g |
19.7 |
38.78 |
4 |
1 |
No |
none |
B from OVGF |
3a1g |
17.31 |
25.22 |
2 |
1 |
No |
none |
B from OVGF |
2b1u |
15.79 |
34.02 |
2 |
1 |
No |
none |
B from OVGF |
1b2u |
14.79 |
39.65 |
2 |
1 |
No |
none |
B from OVGF |
3e1u |
14.41 |
32.22 |
4 |
1 |
No |
none |
B from OVGF |
1a2u |
12.31 |
23.81 |
2 |
1 |
No |
none |
B from OVGF |
3e2g |
12.09 |
37.55 |
4 |
1 |
No |
none |
B from OVGF |
1e1g |
9.37 |
28.12 |
4 |
1 |
No |
none |
B from est. 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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