GENERAL INFO
| Title: | Xe2BF2-triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472940 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Castro, Abril C. |
| Formula: | BF2Xe2 |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -879.922390077 | Eh |
| alpha-alpha | T2 = | 0.5160486336e-01 | E2 = | -0.2778289246e+00 |
| alpha-beta | T2 = | 0.2150421919e+00 | E2 = | -0.1066178645e+01 |
| beta-beta | T2 = | 0.4866508245e-01 | E2 = | -0.2612372674e+00 |
| ANorm | 0.1146870585e+01 | |||
| E2 | -0.1605244837e+01 | |||
| EUMP2 | -0.88152763491436e+03 |
Spin
S^2
S**2 before annihilation = 2.0201Report data
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