Molecular Orbital Energies
The orbital energies are given in eV, where 1 eV=96.49 kJ/mol.
Orbitals with very low energy are core 1s orbitals.
More antibonding orbitals than you might expect are sometimes
listed, because d orbitals are always included for heavy
atoms and p orbitals are included for H atoms.
Up spins are shown with a ^ and down spins are shown as v.
35 ----- -1.393
34 ----- -1.757
33 ----- -3.793
32 ----- -3.863
31 -^-v- -3.400
30 -^-v- -7.849
29 -^-v- -10.59
28 -^-v- -20.95
27 -^-v- -21.01
26 -^-v- -21.04
25 -^-v- -21.07
24 -^-v- -21.09
23 -^-v- -21.13
22 -^-v- -21.23
21 -^-v- -21.26
20 -^-v- -21.38
19 -^-v- -21.46
18 -^-v- -99.20 17 -^-v- -99.20
16 -^-v- -99.49 15 -^-v- -99.50
14 -^-v- -99.51 13 -^-v- -99.51
12 -^-v- -144.5 11 -^-v- -144.5
10 -^-v- -1095. 9 -^-v- -1095.
8 -^-v- -1095. 7 -^-v- -1095.
6 -^-v- -1095. 5 -^-v- -1095.
4 -^-v- -1233. 3 -^-v- -1233.
2 -^-v- -10076 1 -^-v- -10076
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Total Electronic Energy
The total electronic energy is a very large number, so by convention
the units are given in atomic units, that is Hartrees (H). One
Hartree is 2625.5 kJ/mol. The energy reference is for totally
dissociated atoms. In other words, the reference state is a gas
consisting of nuclei and electrons all at infinite distance from
each other. The electronic energy includes all electric
interactions and the kinetic energy of the electrons. This energy
does not include translation, rotation, or vibration of the
the molecule.
Total electronic energy = -3849.4259464998 Hartrees
*This is an excited state. Please see also the triplet
state, which is probably the ground state, and
the quintet state, which unlike B2 is probably not the
ground state.
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