GENERAL INFO

Title: /screening/B1 h_radical_nbo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327791
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: H
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group OH NOp 48

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -0.502686508593 Eh

Energy Value Units
HF -0.5026865 Eh

Spin

S^2

S**2 before annihilation = 0.7500

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