GENERAL INFO

Title: H3O2_scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321192
Program: Gaussian 16 ES64L-G16RevC.01
Author: Løyland, Sverre
Formula: H3O2
Calculation type: Geometry optimization TS
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -152.243293867 Eh

Spin

S^2

S**2 before annihilation = 0.7526

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