GENERAL INFO

Title: H3O2+_scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321193
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -151.782111431 Eh

Spin

S^2

S**2 before annihilation = 0.9605

Report data Creative Commons License
This HTML file Creative Commons License